JAZL/ChemGist-CHON huggingface dataset:
Compound: 1-Benzhydrylpiperazine
SMILES: N1(C(c2ccccc2)c3ccccc3)CCNCC1
InChIKey: NWVNXDKZIQLBNM-UHFFFAOYSA-N
Synonyms: 1-Benzhydrylpiperazine, 841-77-0, 1-(Diphenylmethyl)piperazine, Benzhydrylpiperazine, Norcyclizine, 4-Benzhydrylpiperazine, Piperazine, 1-(diphenylmethyl)-, N-(Diphenylmethyl)piperazine, NU6V5ZHD9P, NSC-35536, DTXSID80232968, RefChem:166584, DTXCID10155459, 212-667-7, Diphenylmethylpiperazine, 1-Benzhydryl-piperazine, N-Benzhydrylpiperazine, Normethylcyclizine, Cinnarizine EP Impurity A, MFCD00038379, NSC 35536, benzhydryl piperazine, (diphenylmethyl)piperazine, 1-diphenylmethylpiperazine, EINECS 212-667-7, BRN 0222773, benzhydrylpiperazin, 1-(Diphenylmethyl)piperazine; Cinnarizine Imp. A (EP); Cinnarizine Impurity A, 1-benzhydrylpiperazin, diphenylmethylpiperazin, 1-benzyhydrylpiperazine, 1-Benzhydryl piperazine, diphenylmethyl piperazine, mono-benzhydrylpiperazine, N-diphenylmethylpiperazine, 4-diphenylmethylpiperazine, UNII-NU6V5ZHD9P, Cinnarizine metabolite M1, ChemDiv3_014411, 4-(diphenylmethyl)piperazine, Oprea1_339020, SCHEMBL42119, CBDivE_013583, CBDivE_013587, CINNARIZINE IMPURITY A, Norcyclizine oxalate (1:2), 5-23-01-00231 (Beilstein Handbook Reference), MLS001202210, 1-(diphenyl methyl)piperazine, 1-(diphenylmethyl) piperazine, 1-(diphenylmethyl)-piperazine, 4-(diphenylmethyl)-piperazine, SCHEMBL219432, SCHEMBL906544, N-(diphenylmethyl) -piperazine, orb3029272, SCHEMBL2794662, SCHEMBL2794665, SCHEMBL7447748, SCHEMBL7447755, CHEMBL1490469, SCHEMBL16598492, PDK0373, HMS1513P01, HMS2868I18, NSC35536, EBC-03817, SBB003136, STK400345, AKOS000119081, AB01730, CS-W014092, GF-0119, IDI1_030209, NCGC00245934-01, AC-15867, BP-12848, SMR000565014, DB-031833, B3760, EU-0066577, NS00038453, ST45255368, EN300-19049, 1-(Diphenylmethyl)piperazine, >=98.0% (NT), Benzhydrylpiperazine 1-(Diphenylmethyl)piperazine, F019233, Q5279744, BRD-K14568538-001-08-9, 1-(Diphenylmethyl)piperazine, Cinnarizine Imp. A (EP), F0268-2663, Z104472428
Theoretical properties:
molecular_formula: C17H20N2
molecular_weight: 252.35 g/mol
exact_mass: 252.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 25 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenylmethylpiperazine, also known as benzhydrylpiperazine, is a chemical compound and piperazine derivative. It features a piperazine ring with a benzhydryl (diphenylmethyl) group bound to one of the nitrogens. Cyclizine, an antihistamine and anticholinergic drug used to treat motion sickness, is the methylated derivative of diphenylmethylpiperazine, and the antihistamine cinnarizine is another derivative. 1-Benzhydrylpiperazine has been described as having "amphetamine-like effects".
Compound: PHTHALAN
SMILES: O1Cc2ccccc2C1
InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N
Synonyms: PHTHALAN, 1,3-Dihydroisobenzofuran, 496-14-0, 1,3-Dihydro-2-benzofuran, Isocoumaran, 2-Oxaindan, 1,3-Dihydro isobenzofuran, 2R6NTQ7Y6G, DTXSID60197920, RefChem:173985, DTXCID20120411, 207-815-2, o-Xylylene oxide, Isobenzofuran, 1,3-dihydro-, 1,3-dihydro-isobenzofuran, 1,3-dihydrobenzo[c]furan, MFCD00005932, dihydroisobenzofuran, CCRIS 1557, EINECS 207-815-2, UNII-2R6NTQ7Y6G, phthalane, Phthalan, 97%, SCHEMBL59871, SCHEMBL135836, SCHEMBL301287, SCHEMBL736844, SCHEMBL965068, 1,3-Dihydro-2-benzofuran #, CHEMBL457734, orb3027142, SCHEMBL6347666, SCHEMBL15902226, SCHEMBL29471383, SBB068697, AKOS009156777, CS-W000052, EBC-618180, AS-58172, SY013844, NS00031918, X0053, EN300-55887, D77530, F242964, Q7188202, Z839134770, InChI=1/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.74 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phthalane is a bicyclic aromatic organic compound.  It is also known as isocoumaran, or 1,3-dihydro-2-benzofuran.  One of derivatives of it is citalopram.  It can be oxidised to phthalic acid.
Compound: 8-Azaspiro[4.5]decane
SMILES: N1CCC2(CCCC2)CC1
InChIKey: AXMNGEUJXLXFRY-UHFFFAOYSA-N
Synonyms: 8-Azaspiro[4.5]decane, 176-64-7, Azaspirodecane, 8-Azaspiro(4.5)decane, 6QKB8PR5XH, DTXSID10331317, RefChem:1074660, DTXCID10282411, 8-Aza-spiro[4.5]decane, MFCD08361562, 8-azaspiro-[4,5]decane, 4,4-Tetramethylenepiperidine, SCHEMBL28081, SCHEMBL444171, SCHEMBL670988, SCHEMBL942898, SCHEMBL6818820, SCHEMBL8528617, SCHEMBL18763463, AXMNGEUJXLXFRY-UHFFFAOYSA-N, 4,4-(1,4-Butanediyl)piperidine, AAA17664, BAA12330, Spiro(cyclopentane-1,4'-piperidine), AKOS012457834, Piperidine, 4,4-(1,4-butanediyl)-, SB34295, BS-13326, DB-065161, 8-AZASPIRO[4.5]DECANE,HYDROCHLORIDE, CS-0271647, EN300-68693, G78843, Q4832286, Z1095369037
Theoretical properties:
molecular_formula: C9H17N
molecular_weight: 139.24 g/mol
exact_mass: 139.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Buspirone, sold under the name Buspar among others, is an anxiolytic medication primarily used for the treatment of generalized anxiety disorder. Unlike benzodiazepines, buspirone does not produce significant sedation, dependence, or withdrawal symptoms. 
Buspirone’s principal mechanism of action involves partial agonism at postsynaptic serotonin 5-HT1A receptors and full agonism at presynaptic 5-HT1A autoreceptors, which initially reduces serotonergic neuron firing. Over time, autoreceptor desensitization occurs, leading to increased serotonin release and enhanced serotonergic tone, which may contribute to its clinical efficacy. It has a delayed onset of action of 2–4 weeks. Buspirone also has weak antagonistic effects at dopamine D2, D3, and D4 receptors and α1- and α2-adrenergic receptors. 
Buspirone is approved for the management of generalized anxiety disorder. It is sometimes used off-label for other anxiety disorders, as antidepressant augmentation in depression, for hypoactive sexual desire disorder in women, antidepressant-induced sexual dysfunction, and bruxism. Buspirone is not effective as a sedative–hypnotic or muscle relaxant and does not have anticonvulsant properties.
Common side effects of buspirone include nausea, headaches, dizziness, and difficulty concentrating. Serious side effects may include movement disorders, serotonin syndrome, and seizures. Its use in pregnancy appears to be safe but has not been well studied, and use during breastfeeding has not been well studied either.
Buspirone was developed in 1968 and approved for medical use in the United States in 1986. It is available as a generic medication. In 2023, it was the 40th most commonly prescribed medication in the United States, with more than 15 million prescriptions.
Compound: Spiro[4.5]decane
SMILES: C12(CCCCC1)CCCC2
InChIKey: CTDQAGUNKPRERK-UHFFFAOYSA-N
Synonyms: Spiro[4.5]decane, Spiro[4.5]decan, Spiro(4-5)decane, Spiro(4.5)decane, 8Z5JKZ5PEM, Spiro(4,5)decane, Spiro[4,5]decane, NSC-169768, DTXSID40170059, Spiro(4.5)decan, NSC 169768, RefChem:184776, DTXCID8092550, CTDQAGUNKPRERK-UHFFFAOYSA-N, InChI=1/C10H18/c1-2-6-10(7-3-1)8-4-5-9-10/h1-9H, 176-63-6, Spirodecane, spiro[5.4]decane, NSC169768, UNII-8Z5JKZ5PEM, SCHEMBL19297, SCHEMBL38296, SCHEMBL168533, SCHEMBL439890, SCHEMBL1190965, SCHEMBL1397180, SCHEMBL2583913, SCHEMBL2639734, SCHEMBL6085543, SCHEMBL16094087, Q5927319
Theoretical properties:
molecular_formula: C10H18
molecular_weight: 138.25 g/mol
exact_mass: 138.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spirodecane is a chemical compound. It features a cyclohexane ring bound directly to a cyclopentane ring. Different spirodecane sesquiterpenes have been produced in cultured mycelia by the fungus Cordyceps ophioglossoides.
Azaspirodecane is an analogue in which the cyclohexane group has been replaced with a piperidine.
Compound: Spirodecanedione
SMILES: O=C1C2(C(=O)CC1)CCCCC2
InChIKey: QMNFMSMVFOZHBM-UHFFFAOYSA-N
Synonyms: Spirodecanedione, spiro[4.5]decane-1,4-dione, 65G3VZ9MEX, Spiro(4.5)decane-1,4-dione, RefChem:203113, 39984-92-4A, 39984-92-4, UNII-65G3VZ9MEX, SCHEMBL2015391, SCHEMBL2015392, spiro[4.5]decane-1,4-quinone, DTXSID901029410, Q5933800
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spirodecanedione is a chemical compound. It features spirodecane with two ketones attached.
Compound: Glutarimide
SMILES: O=C1NC(=O)CCC1
InChIKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
Synonyms: Glutarimide, Piperidine-2,6-dione, 1121-89-7, 2,6-Piperidinedione, 2,6-Diketopiperidine, DTXSID7074452, NSC-58190, MV728O9612, CHEBI:5435, NSC-168666, RefChem:143701, DTXCID8033279, 214-340-4, MFCD00006670, NSC 58190, NSC 168666, CHEMBL3763941, NSC58190, Acetylglycinamide Impurity B, 2,6-dioxopiperidine, EINECS 214-340-4, BRN 0110052, UNII-MV728O9612, Glutarimide, 98%, piperidin-2,6-dione, SCHEMBL26618, 5-21-09-00557 (Beilstein Handbook Reference), SCHEMBL184263, orb3029586, SCHEMBL1060958, SCHEMBL2011308, SCHEMBL7227419, SCHEMBL29348196, PDK0025, BDBM50146597, EBC-14281, AKOS009159209, CS-W023103, SB42939, DS-15888, FG145641, SY049583, DB-093528, G0269, NS00045279, EN300-41708, C07275, F11946, F446406, Q3109315, Z424792856, InChI=1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8, 9UZ
Theoretical properties:
molecular_formula: C5H7NO2
molecular_weight: 113.11 g/mol
exact_mass: 113.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piperidine-2,6-dione is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a dicarboximide and a member of piperidones.
chebi: A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glutarimide, also known as piperidine-2,6-dione, is an organic compound with the chemical formula C5H7NO2. It is a white crystalline powder formed by the dehydration of the amide of glutaric acid. Glutarimide serves as a core structural component in several pharmacologically active compounds, including thalidomide, lenalidomide, cycloheximide, and glutethimide, which exhibit immunomodulatory, anticancer, or antibiotic properties. As a standalone compound, glutarimide is used in chemical synthesis and research, with no direct therapeutic applications.
Compound: Batoprazine
SMILES: O=c1oc2c(N3CCNCC3)cccc2cc1
InChIKey: MTYYDFXUUJQQRS-UHFFFAOYSA-N
Synonyms: Batoprazine, 105685-11-8, 8-piperazin-1-ylchromen-2-one, Batoprazine [INN], 8-(1-Piperazinyl)coumarin, EZY3PL8Q0M, UNII-EZY3PL8Q0M, 8-(piperazin-1-yl)-2H-chromen-2-one, Batoprazina, SCHEMBL766463, N-(coumarin-8-yl)-piperazine, CHEMBL2104650, DTXSID70147254, MTYYDFXUUJQQRS-UHFFFAOYSA-N, NS00123584, 8-(Piperazin-1-yl)-2H-1-benzopyran-2-one, Q4869511
Theoretical properties:
molecular_formula: C13H14N2O2
molecular_weight: 230.26 g/mol
exact_mass: 230.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BATOPRAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Batoprazine is a drug of the phenylpiperazine class which has been described as a serenic or antiaggressive agent. It acts as a 5-HT1A and 5-HT1B receptor agonist. It is closely related to eltoprazine, fluprazine, and naphthylpiperazine, of which possess similar actions and effects.
Compound: 1-(1-Naphthyl)piperazine
SMILES: N1(c2c3c(ccc2)cccc3)CCNCC1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Synonyms: 1-(1-Naphthyl)piperazine, 57536-86-4, 1-Naphthylpiperazine, 1-naphthalen-1-ylpiperazine, Piperazine, 1-(1-naphthalenyl)-, RefChem:73913, 1-(naphthalen-1-yl)piperazine, MFCD00600021, 1-Naphthalen-1-yl-piperazine, N-(1-naphthyl)piperazine, 1-NP, CHEMBL277120, FJ7MR37A24, Piperazine,1-(1-naphthalenyl)-, 1-(1-naphthalenyl)piperazine, DTXSID30973071, VNICFCQJUVFULD-UHFFFAOYSA-N, GTPL3, Lopac-S-003, 1-alpha-Naphthylpiperazine, 4-(1-naphthyl)piperazine, Biomol-NT_000100, N-(1- naphthyl)piperazine, N-(1-naphthyl) piperazine, N-(1-naphthyl)-piperazine, 1-(naphth-1-yl)piperazine, 4-(1-naphthyl) piperazine, UNII-FJ7MR37A24, Lopac0_001181, Oprea1_621306, SCHEMBL240244, BPBio1_001387, SCHEMBL3166780, SCHEMBL3166787, 1-(naphthalene-1-yl)piperazine, SCHEMBL29385724, CHEBI:108599, 4-Naphthalen-1-yl-piperazin-1-ium, AC8505, BDBM50007407, PDSP1_000930, PDSP2_000916, AKOS003591178, CCG-205255, FN65693, SDCCGSBI-0051148.P002, 1-(1-Naphthyl)piperazine HCl_x000D_, NCGC00015905-01, NCGC00015905-02, NCGC00015905-03, NCGC00015905-04, NCGC00162360-01, NCGC00162360-02, 1-naphthalen-1-yl-piperazine, AldrichCPR, 1-naphthalen-1-ylpiperazine hydrochloride, PD047820, SY265026, CS-0188376, AT-057/41429159, L001113, BRD-K05977380-001-01-7, Q15409372
Theoretical properties:
molecular_formula: C14H16N2
molecular_weight: 212.29 g/mol
exact_mass: 212.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(1-naphthalenyl)piperazine is a N-arylpiperazine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-(1-Naphthyl)piperazine (1-NP) is a drug which is a phenylpiperazine derivative.
It acts as a non-selective, mixed serotonergic agent, exerting partial agonism at the 5-HT1A, 5-HT1B, 5-HT1D, 5-HT1E, and 5-HT1F receptors, while antagonizing the 5-HT2A, 5-HT2B, and 5-HT2C receptors. It has also been shown to possess high affinity for the 5-HT3, 5-HT5A, 5-HT6, and 5-HT7 receptors, and may bind to 5-HT4 and the SERT as well.
In animals it produces effects including hyperphagia, hyperactivity, and anxiolysis, of which are all likely mediated predominantly or fully by blockade of the 5-HT2C receptor.
Derivatives of naphthylpiperazine include CSP-2503, F-11,461, S-14506, and S-14671.
SMILES: O=C(O/N=C(/c1cc(OC2CCCC2)c(OC)cc1)\C)N
InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FILAMINAST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: N,N-DIMETHYL-1-NAPHTHYLAMINE
SMILES: N(c1c2c(ccc1)cccc2)(C)C
InChIKey: AJUXDFHPVZQOGF-UHFFFAOYSA-N
Synonyms: N,N-DIMETHYL-1-NAPHTHYLAMINE, 86-56-6, N,N-Dimethyl-1-naphthalenamine, 1-Naphthalenamine, N,N-dimethyl-, Dimethyl-alpha-naphthylamine, N,N-Dimethyl-alpha-naphthylamine, NSC-8713, 020063I9Y0, DTXSID9058941, RefChem:822389, DTXCID0048507, 201-682-4, N,N-dimethylnaphthalen-1-amine, 1-Dimethylaminonaphthalene, Dimethyl(1-naphthyl)amine, N,N-Dimethyl-1-napthylamine, MFCD00003919, 1-(Dimethylamino)naphthalene, 1-Naphthylamine, N,N-dimethyl-, N,N-Dimethyl-1-naftylamin, NSC 8713, Dimethyl-.alpha.-naphthylamine, N,N-Dimethyl-.alpha.-naphthylamine, .alpha.-Dimethylnaphthylamine, .alpha.-Dimethylaminonaphthalene, alpha-Dimethylaminonaphthalene, N,?N-?Dimethyl-?1-?naphthylamine, 28109-57-1, n-methyl-1-naphthalene methylamine, N,N-Dimethyl-1-naftylamin [Czech], EINECS 201-682-4, BRN 1424075, UNII-020063I9Y0, dimethylnaphthylamine, dimethylaminonaphtalene, dimethylaminonaphthalene, Dapoxetine Impurity 36, SCHEMBL2349, 1-Naphthylamine,N-dimethyl-, N.N-Dimethyl-1-naphthylamine, naphthalene, 1-dimethylamino-, SCHEMBL226938, SCHEMBL249747, SCHEMBL701143, SCHEMBL998317, 1-Naphthalenamine,N-dimethyl-, Naphthalenamine, N,N-dimethyl-, SCHEMBL1535632, SCHEMBL2250592, SCHEMBL2258962, SCHEMBL3903119, CHEMBL2358331, SCHEMBL29364795, SCHEMBL29555314, WLN: L66J BN1&1, N,N-dimethyl naphthalen-1-amine, NSC8713, DIMETHYL(NAPHTH-1-YL)AMINE, HY-D0222, N,N-dimethyl-naphthalen-1-yl-amine, N,N-Dimethyl-1-naphthylamine, 99%, AKOS000119550, FS-1057, NCGC00188093-01, SY048186, N,N-DIMETHYL-1-NAPHTHYLAMINE [MI], DB-056937, CS-0010134, D0755, NS00022847, ST50406540, EN300-18113, D89713, N,N-Dimethyl-1-naphthylamine, >=98.0% (GC), F003644, Q6951323, Z57169438, InChI=1/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H
Theoretical properties:
molecular_formula: C12H13N
molecular_weight: 171.24 g/mol
exact_mass: 171.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0027 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N,N-Dimethyl-1-naphthylamine is an aromatic amine. It is formally derived from 1-naphthylamine by replacing the hydrogen atoms on the amino group with methyl groups. N,N-Dimethyl-1-naphthylamine is used in the nitrate reductase test to form a precipitate of a red azo dye by reacting with a nitrite-sulfanilic acid complex.
Compound: 3,3-diphenylcyclobutanamine
SMILES: NC1CC(c2ccccc2)(c3ccccc3)C1
InChIKey: IABBZBVTZRKDFW-UHFFFAOYSA-N
Synonyms: 3,3-diphenylcyclobutanamine, Cyclobutanamine, 3,3-diphenyl-, CN43PDA78X, 64895-45-0, RefChem:90830, UNII-CN43PDA78X, CHEMBL3303696, SCHEMBL19815780, DTXSID701029414, Q4634052
Theoretical properties:
molecular_formula: C16H17N
molecular_weight: 223.31 g/mol
exact_mass: 223.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,3,-Diphenylcyclobutanamine is a psychostimulant drug which was originally developed as an antidepressant in the late 1970s. It appears to inhibit the reuptake of serotonin, norepinephrine, and dopamine, and may also induce their release as well. The N-methyl and N,N-dimethyl analogues of the compound are also known and are more potent. All three agents produce locomotor stimulation in animal studies, with the N,N-dimethyl compound being the strongest.
Compound: 72242-03-6
SMILES: O(c1cc(ccc1)C2(N3CCCCC3)CCCCC2)C
InChIKey: BQQSZHHKGPOXLN-UHFFFAOYSA-N
Synonyms: 72242-03-6, 1-(1-(3-Methoxyphenyl)cyclohexyl)piperidine, 3-MeO-PCP, 1-[1-(3-methoxyphenyl)cyclohexyl]piperidine, 28A91R606X, DTXSID50222578, 3-MeO-phencyclidine, RefChem:907135, DTXCID80145069, 3-Methoxyphencyclidine, C18H27NO, UNII-28A91R606X, 5FUR-144, MFCD22199985, Piperidine, 1-[1-(3-methoxyphenyl)cyclohexyl]-, PIPERIDINE, 1-(1-(3-METHOXYPHENYL)CYCLOHEXYL)-, SCHEMBL24429332, SCHEMBL29568614, AKOS015999170, FM32988, AS-19179, PD048286, DB-291180, NS00017332, C22809, Q223096
Theoretical properties:
molecular_formula: C18H27NO
molecular_weight: 273.4 g/mol
exact_mass: 273.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methoxyphencyclidine (3-MeO-PCP) is a dissociative hallucinogen of the arylcyclohexylamine class related to phencyclidine (PCP) which has been sold online as a designer drug. It has been used across Europe and the United States. In some cases, consumption has been known to be fatal. It acts mainly as an NMDA receptor antagonist, though it has also been found to interact with the sigma σ1 receptor and the serotonin transporter. The drug does not possess any opioid activity nor does it act as a dopamine reuptake inhibitor.
Compound: 2201-35-6
SMILES: O(c1ccc(C2(N3CCCCC3)CCCCC2)cc1)C
InChIKey: MUZGGFNYVLGUFS-UHFFFAOYSA-N
Synonyms: 2201-35-6, 4-MeO-PCP, OZM0C31BLL, METHOXYDINE, DTXSID40176450, RefChem:925589, DTXCID3098941, 4-METHOXYPHENCYCLIDINE, 1-(1-(4-Methoxyphenyl)cyclohexyl)piperidine, 1-[1-(4-methoxyphenyl)cyclohexyl]piperidine, CHEMBL1760302, N-(1-(4-methoxyphenyl)cyclohexyl)piperidine, UNII-OZM0C31BLL, SCHEMBL16887948, BDBM50483661, PD047530, NS00017331, 1-(1-(4-Methoxyphenyl)cyclohexyl)-piperidine, Q2159639, PIPERIDINE, 1-(1-(4-METHOXYPHENYL)CYCLOHEXYL)-
Theoretical properties:
molecular_formula: C18H27NO
molecular_weight: 273.4 g/mol
exact_mass: 273.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methoxyphencyclidine (methoxydine, 4-MeO-PCP) is a dissociative anesthetic drug that has been sold online as a research chemical. The synthesis of 4-MeO-PCP was first reported in 1965 by the Parke-Davis medicinal chemist Victor Maddox. A 1999 review published by a chemist using the pseudonym John Q. Beagle suggested the potency of 4-MeO-PCP in man was reduced relative to PCP, two years later Beagle published a detailed description of the synthesis and qualitative effects of 4-MeO-PCP, which he said possessed 70% the potency of PCP. 4-MeO-PCP was the first arylcyclohexylamine research chemical to be sold online, it was introduced in late 2008 by a company trading under the name CBAY and was followed by several related compounds such as 3-MeO-PCP and methoxetamine. 4-MeO-PCP has lower affinity for the NMDA receptor than PCP, but higher affinity than ketamine, it is orally active in a dosage range similar to ketamine, with some users requiring doses in excess of 100 mg for desired effects. Users have reported substantial differences in active dose, these discrepancies can be partially explained by the presence of unreacted PCC and other impurities in samples sold on the grey market. 4-MeO-PCP has Ki values of 404 nM for the NMDA receptor, 713 nM for the norepinephrine transporter, 844 nM for the serotonin transporter, 296 nM for the σ1 receptor and 143 nM for the σ2 receptor.
4-MeO-PCP hydrochloride is a white crystalline solid with a melting point of 181-182 °C