JAZL/ChemGist-CHON huggingface dataset:
Compound: ND1251
SMILES: O=C1NCN(C12CCN([C@@H]3c4c5c(ccc4)CCC[C@H]5CC3)CC2)c6ccccc6
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Synonyms: ND1251, RefChem:832122, 280783-56-4, Ro 64-6198, Ro64-6198, 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Ro-64-6198, CHEMBL2088034, 1,3,8-Triazaspiro[4.5]decan-4-one, 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-, 1,3,8-Triazaspiro(4.5)decan-4-one, 8-((1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-, 8-((1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one, HKN6H9XXS6, GTPL1684, orb1706704, SCHEMBL2240259, SCHEMBL29707895, C26H31N3O, DTXSID901018435, GLXC-01875, FLA78356, BDBM50420802, Ro646198, AKOS040742563, Ro-646198, DA-77507, HY-12844, MS-26840, CS-0012712, G13273, Q7339209, 8-(2,3,3a,4,5,6-hexahydro-1H-phenylen-1-yl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one, (1S,3aS)-8-(2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
Theoretical properties:
molecular_formula: C26H31N3O
molecular_weight: 401.5 g/mol
exact_mass: 401.246712621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 30
topological_polar_surface_area: 35.6 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: This is part of the list of United Kingdom locations: a gazetteer of place names in the United Kingdom showing each place's locality and geographical coordinates.
Compound: N-Acetyl-L-carnosine
SMILES: O=C(O)[C@@H](NC(=O)CCNC(=O)C)Cc1nc[nH]c1
InChIKey: BKAYIFDRRZZKNF-VIFPVBQESA-N
Synonyms: N-Acetyl-L-carnosine, 56353-15-2, N-Acetylcarnosine, 0TPN86OQIF, ACE CNS, (2S)-2-(3-acetamidopropanoylamino)-3-(1h-imidazol-5-yl)propanoic acid, CHEBI:67249, DTXSID30204897, RefChem:162690, DTXCID60127388, NAC Nutritional Lubricant Eye Drops, OcluVet NAC Nutritional Lubricant Eye Drops, (2S)-2-((3-(acetylamino)propanoyl)amino)-3-(1H-imidazol-5-yl)propanoic acid;N-acetyl-beta-alanyl-L-histidine, 260-123-2, N-Acetyl carnosine, (S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoic acid, L-Histidine, N-acetyl-b-alanyl-, N-acetyl-beta-alanyl-L-histidine, MFCD04039376, (2S)-2-{[3-(acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid, Can-C, UNII-0TPN86OQIF, Canc, Acety Carnosine, EINECS 260-123-2, Carnosine Impurity 2, N-(N-Acetyl-beta-alanyl)-L-histidine, CL 1700, ACETYL CARNOSINE, Nalpha-(N-Acetyl-beta-alanyl)-L-histidine, orb1296756, SCHEMBL2513184, CHEMBL4303521, SCHEMBL27675779, BKAYIFDRRZZKNF-VIFPVBQESA-N, N-ACETYLCARNOSINE [WHO-DD], (3-Acetamidopropanoyl)-L-histidine, (2S)-2-(3-acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoic acid, (S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoicacid, AKOS016001331, AKOS025402233, AC-6754, EBC-616975, FA17121, AS-15852, BP-41208, DA-70508, HY-133026, CS-0109492, N-(N-ACETYL-.BETA.-ALANYL)HISTIDINE, L-HISTIDINE, N-ACETYL-.BETA.-ALANYL-, F041052, L-HISTIDINE, N-(N-ACETYL-.BETA.-ALANYL)-, Q4673297, BRD-K52523550-001-01-5, HISTIDINE, N-(N-ACETYL-.BETA.-ALANYL)-, L-, (S)-2-(3-Acetylamino-propionylamino)-3-(3H-imidazol-4-yl)-propionic acid, (S)-2-(3-Acetylaminopropionylamino)-3-(3H-imidazol-4-yl)propionic acid, (2S)-2-{[3-(Acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid, AldrichCPR, (S)-2-(3-ACETYLAMINO-PROPIONYLAMINO)-3-(3H-IMIDAZOL-4-YL)-PROPIONICACID
Theoretical properties:
molecular_formula: C11H16N4O4
molecular_weight: 268.27 g/mol
exact_mass: 268.11715500 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 124 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetylcarnosine is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It is functionally related to a carnosine.
chebi: A dipeptide that is the <em>N</em>-acetyl derivative of carnosine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Acetylcarnosine or Acetylcarnosine (NAC) (not to be confused with N-Acetylcysteine, which is also abbreviated "NAC") is a naturally occurring compound chemically related to the dipeptide carnosine. The NAC molecular structure is identical to carnosine with the exception that it carries an additional acetyl group. The acetylation makes NAC more resistant to degradation by carnosinase, an enzyme that breaks down carnosine to its constituent amino acids, beta-alanine and histidine.
Compound: 10-(3-(dimethylamino)propyl)-2-nitrodibenz(b,f)(1,4)-oxazepin-11(10H)-one
SMILES: O=[N+]([O-])c1cc2C(=O)N(c3ccccc3Oc2cc1)CCCN(C)C
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Synonyms: 10-(3-(dimethylamino)propyl)-2-nitrodibenz(b,f)(1,4)-oxazepin-11(10H)-one, RefChem:907887, Nitroxazepine, 47439-36-1, Nitroxazepine [WHO-DD], CNU9GY55SI, 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one, Dibenz(b,f)(1,4)oxazepin-11(10H)-one, 10-(3-(dimethylamino)propyl)-2-nitro-, 5-[3-(dimethylamino)propyl]-8-nitro-benzo[b][1,4]benzoxazepin-6-one, UNII-CNU9GY55SI, Dibenz(b,f)(1,4)oxazepin-11(10H)-one, 10-(3-(dimethylamino)propyl)-2-nitro-, monohydrochloride, SCHEMBL365375, orb1309334, CHEMBL5291995, CHEBI:135448, DTXSID501027193, XBA43936, MFCD31382376, AKOS040733862, CS-6587, DA-66115, TS-07844, HY-101684, Q7041517
Theoretical properties:
molecular_formula: C18H19N3O4
molecular_weight: 341.4 g/mol
exact_mass: 341.13755610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 78.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitroxazepine is an aromatic ether.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: OXAPROTILINE
SMILES: OC(CNC)CC12c3c(cccc3)C(c4c1cccc4)CC2
InChIKey: FDXQKWSTUZCCTM-UHFFFAOYSA-N
Synonyms: OXAPROTILINE, 56433-44-4, Oxaprotilina, Oxaprotilinum, Hydroxymaprotilin, 3V3Z2HK4LS, RefChem:168835, Levoprtiline, Oxaprotiline [INN], Oxaprotilin, 3-(9,10-Ethano-9,10-dihydro-9-anthryl)-1-methylamino-2-propanol, Oxaprotilinum [INN-Latin], Oxaprotilina [INN-Spanish], 1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol, (+-)-Oxaprotiline, UNII-3V3Z2HK4LS, alpha-((Methylamino)methyl)-9,10-ethanoanthracene-9(10H)-ethanol, OXAPROTILINE [WHO-DD], SCHEMBL121940, Oxaprotilin; Hydroxymaprotilin;, orb1701839, CHEMBL1213009, SCHEMBL29678607, BDBM85218, DTXSID40866561, 09,10-Ethanoanthracene-9(10H)-ethanol, alpha-((methylamino)methyl)-, 9,10-Ethanoanthracene-9(10H)-ethanol, alpha-((methylamino)methyl)-, AKOS040747238, CAS_39022-39-4, CS-0084116, Q7115112, 1-(9,10-ethanoanthracen-9(10H)-yl)-3-(methylamino)propan-2-ol, (+/-)-.ALPHA.-((METHYLAMINO)METHYL)-9,10-ETHANOANTHRACENE-9(10H)-ETHANOL
Theoretical properties:
molecular_formula: C20H23NO
molecular_weight: 293.4 g/mol
exact_mass: 293.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OXAPROTILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxaprotiline (developmental code name C 49-802 BDA), also known as hydroxymaprotiline, is a norepinephrine reuptake inhibitor belonging to the tetracyclic antidepressant (TeCA) family and is related to maprotiline. Though investigated as an antidepressant, it was never marketed.
Compound: Pirlindole
SMILES: n12c3c(cc(C)cc3)c4c1C(NCC2)CCC4
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Synonyms: Pirlindole, 60762-57-4, pirlindol, Pyrazidol, 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole, Pirlindolum, V39YPH45FZ, DTXSID8048230, pyrlindole, 1H-Pyrazino(3,2,1-jk)carbazole, 2,3,3a,4,5,6-hexahydro-8-methyl-, monohydrochloride, 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino(3,2,1-jk)carbazole, RefChem:174549, DTXCID9028205, 1,10-trimethylene-8-methyl-1,2,3,4-tetrahydropyrazino(1,2-a)indole, 12-methyl-1,4-diazatetracyclo(7.6.1.0?,1?.01?,1?)hexadeca-9(16),10,12,14-tetraene, Pirlindole free base, Pirlindole [INN], Pirazidol, 2,3,3a,4,5,6-Hexahydro-8-methyl-1H-pyrazino(3,2,1-jk)carbazole, 2,3,3a,4,5,6-Hexahydro-8-methyl-1H-pyrazino[3,2,1-jk]carbazole, Pirlindole (INN), 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene, 1H-Pyrazino[3,2,1-jk]carbazole, 2,3,3a,4,5,6-hexahydro-8-methyl-, MLS002222320, 145165-49-7, SMR001307263, Pirlindolum [INN-Latin], 1H-PYRAZINO(3,2,1-JK)CARBAZOLE, 2,3,3A,4,5,6-HEXAHYDRO-8-METHYL-, Pirlindol [INN-Spanish, French], Pyrazidol (TN), Prestwick0_000973, Prestwick1_000973, Prestwick2_000973, Prestwick3_000973, ChemDiv1_018945, UNII-V39YPH45FZ, PIRLINDOLE [MART.], PIRLINDOLE [WHO-DD], Oprea1_238580, Oprea1_500719, BSPBio_001005, CBDivE_011381, CHEMBL32350, DivK1c_003729, SCHEMBL373564, SPBio_002916, BPBio1_001107, CPD3.1, GTPL6638, orb1699622, SCHEMBL29500947, CHEBI:91755, cid_2829432, HMS640N03, IWVRVEIKCBFZNF-UHFFFAOYSA-N, BDBM114580, GLXC-22103, ALBB-025683, LSM-1636, BDBM50531838, MFCD00447212, SBB072636, STK332141, AKOS000541385, AKOS016038519, DB09244, CDS1_002689, NCGC00024749-02, MS-23282, ST077994, HY-100679, AB00513982, CS-0019919, D08392, AH-262/34338026, Q4363248, BRD-A54490543-066-03-6, BRD-A54490543-066-11-9, 8-methyl-2,3,3a,4,5,6-hexahydro1h-pyrazino[3,2,1-jk]carbazole, 1H-Pyrazino[3,2,1-jk]carbazole, 8-methyl-2,3,3a,4,5,6-hexahydro-, 2,3,3a,4,5,6-Hexahydro-8-methyl-1H-pyrazino[3,2,1-j,k]carbazole, 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole #
Theoretical properties:
molecular_formula: C15H18N2
molecular_weight: 226.32 g/mol
exact_mass: 226.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-1636 is a member of carbazoles.
chembl: PIRLINDOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirlindole, sold under the brand names Lifril and Pyrazidol, is mainly a reversible inhibitor of monoamine oxidase A (RIMA) and secondly a serotonin–norepinephrine reuptake inhibitor (SNRI) which was developed and is used in Russia as an antidepressant. It is structurally and pharmacologically related to metralindole.
Compound: 7685-44-1
SMILES: O=C(O)C(N)CC=C
InChIKey: WNNNWFKQCKFSDK-UHFFFAOYSA-N
Synonyms: 7685-44-1, 2-Amino-4-pentenoic acid, ALLYLGLYCINE, 4-Pentenoic acid, 2-amino-, DTXSID701313217, RefChem:110909, DTXCID20982091, 231-689-8, 2-aminopent-4-enoic acid, DL-Allylglycine, Dl-2-Amino-4-Pentenoic Acid, 1069-48-3, DL-2-Allylglycine, dl-c-Allylglycine, MFCD00063103, H-Allyl-DL-glycine, 4-Pentenoic acid, 2-amino-, (+/-)-, dl-2-Amino-1-pentenoic acid, DL-2-Aminopent-4-enoic acid, 2-allylglycine, allyl-C-glycine, alpha-allylglycine, H-Allyl-D-glycine, H-Allyl-L-glycine, EINECS 231-689-8, alpha-Allyl-Gly-OH, NSC 20898, 2-Allyl-DL-glycine, H-DL-Allyl-Gly-OH, AI3-52415, SCHEMBL44428, orb1702583, CHEMBL4096969, CHEBI:231241, CHEBI:231976, NSC20898, NSC70870, NSC-20898, NSC-70870, AKOS000197494, AKOS016842838, AB88392, AB89048, HY-W023493, AS-56631, BP-12843, SY052428, 4-Pentenoic acid, 2-amino-, (.+/-.)-, A2663, CS-0060001, NS00044687, EN300-49121, O10661, F218926, Q4733443, F8881-3848, Z317024964
Theoretical properties:
molecular_formula: C5H9NO2
molecular_weight: 115.13 g/mol
exact_mass: 115.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Allylglycine is a glycine derivative that is glycine substituted by a prop-1-en-3-yl group at position 2. It has a role as an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a glycine derivative, an alpha-amino acid and an olefinic compound.
chebi: A glycine derivative that is glycine substituted by a prop-1-en-3-yl group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Transport Layer Security (TLS) is a cryptographic protocol designed to provide communications security over a computer network, such as the Internet. The protocol is widely used in applications such as email, instant messaging, and voice over IP, but its use in securing HTTPS remains the most publicly visible.
The TLS protocol aims primarily to provide security, including privacy (confidentiality), integrity, and authenticity through the use of cryptography, such as the use of certificates, between two or more communicating computer applications. It runs in the presentation layer and is itself composed of two layers: the TLS record and the TLS handshake protocols.
The closely-related Datagram Transport Layer Security (DTLS) is a communications protocol that provides security to datagram-based applications. In technical writing, references to "(D)TLS" are often seen when it applies to both versions.
TLS is a proposed Internet Engineering Task Force (IETF) standard, first defined in 1999, and the current version is TLS 1.3, defined in August 2018. TLS builds on the now-deprecated SSL (Secure Sockets Layer) specifications (1994, 1995, 1996) developed by Netscape Communications for adding the HTTPS protocol to their Netscape Navigator web browser.
Compound: Trimecaine
SMILES: O=C(Nc1c(cc(C)cc1C)C)CN(CC)CC
InChIKey: GOZBHBFUQHMKQB-UHFFFAOYSA-N
Synonyms: Trimecaine, 616-68-2, Mesidicain, Diethylglycinemesidide, Trimecaina, 2-(Diethylamino)-N-(2,4,6-trimethylphenyl)acetamide, Trimecainum, Acetamide, 2-(diethylamino)-N-(2,4,6-trimethylphenyl)-, IN1233R0JO, DTXSID6048410, RefChem:191722, DTXCID4028383, 210-487-3, Mesidicaine, Trimecain, Justecaina, 2-(Diethylamino)-N-mesitylacetamide, Trimecaine [INN], 2-(Diethylamino)-2',4',6'-trimethylacetanilide, ACETANILIDE, 2-(DIETHYLAMINO)-2',4',6'-TRIMETHYL-, Trimecaine (INN), Mesokain, N~2~,N~2~-diethyl-N-(2,4,6-trimethylphenyl)glycinamide, Mesdicain, Trimecainum [INN-Latin], Trimecaina [INN-Spanish], NCGC00065440-02, EINECS 210-487-3, BRN 2697351, UNII-IN1233R0JO, Trimekain, Mesocain (Salt/Mix), Mesocaine (Salt/Mix), TRIMECAINE [MI], CBMicro_019206, 2-Diethylamino-2',4',6'-trimethylacetanilide, TRIMECAINE [WHO-DD], SCHEMBL24692, 3-12-00-02712 (Beilstein Handbook Reference), Acetamide,2-(diethylamino)-N-(2,4,6-trimethylphenyl)-, CHEMBL1618597, CHEBI:135013, AAA61668, SBB072372, STK735536, AKOS001589944, 2-(Diethylamino)-N-mesitylacetamide #, .omega.-Diethylaminoacetylaminomesitylene, ST079722, HY-116738, NS00006371, N~2~,N~2~-diethyl-N~1~-mesitylglycinamide, 2-(DIETHYLAMINO)-N~1~-MESITYLACETAMIDE, D08640, N-(Diethylaminoacetyl)-2,4,6-trimethylaniline, Q3048749
Theoretical properties:
molecular_formula: C15H24N2O
molecular_weight: 248.36 g/mol
exact_mass: 248.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trimecaine is an amino acid amide.
chembl: TRIMECAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Trimecaine (systematic name (2,4,6-trimethylphenylcarbamoylmethyl)diethylammonium chloride, chemical formula C15H25ClN2O) is an organic compound used as a local anesthetic and cardial antiarrhythmic. It is white crystalline powder readily soluble in water and ethanol. It is an active ingredient in products available under trademarks Mesdicain, Mesocain, Mesokain and others.
Compound: Cyclomethycaine
SMILES: O=C(OCCCN1C(CCCC1)C)c2ccc(OC3CCCCC3)cc2
InChIKey: YLRNESBGEGGQBK-UHFFFAOYSA-N
Synonyms: Cyclomethycaine, Topocaine, Cyclocaine, Surfathesin, 139-62-8, Ciclometicaina, Cyclomethycainum, Benzoic acid, 4-(cyclohexyloxy)-, 3-(2-methyl-1-piperidinyl)propyl ester, DTXSID8057643, 15E9I74NZ8, DTXCID9031432, RefChem:129774, 3-(2-Methylpiperidino)-propyl-p-cyclohexyloxybenzoate, Cainasurfa, 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexyloxybenzoate, Benzoic acid, p-(cyclohexyloxy)-, 3-(2-methylpiperidino)propyl ester, Cyclocaine; Surfathesin; Topocaine, 3-(2-Methylpiperidino)propyl p-(cyclohexyloxy)benzoate, Benzoic acid,4-(cyclohexyloxy)-, 3-(2-methyl-1-piperidinyl)propyl ester, Cyclomethycaine [INN:BAN], Ciclometicaina [INN-Spanish], Cyclomethycainum [INN-Latin], BRN 0293510, UNII-15E9I74NZ8, 1-Piperidinepropanol, 2-methyl-, p-(cyclohexyloxy)benzoate (ester), CYCLOMETHYCAINE [MI], SCHEMBL25345, CYCLOMETHYCAINE [INN], 4-20-00-01466 (Beilstein Handbook Reference), CHEMBL127487, CHEBI:135520, YLRNESBGEGGQBK-UHFFFAOYSA-N, 3-(2-methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate, 4-Cyclohexyloxybenzoesaeure-3-(2'-methylpiperidino)propylester, Tox21_113723, BDBM50225705, NCGC00253585-01, CAS-139-62-8, NS00005068, 3-(2-Methylpiperidino)propyl-p-cyclohexyloxybenzoate, Q5198741, 3-(2-Methyl-1-piperidinyl)propyl 4-(cyclohexyloxy)benzoate #
Theoretical properties:
molecular_formula: C22H33NO3
molecular_weight: 359.5 g/mol
exact_mass: 359.24604391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclomethycaine is a benzoate ester.
chembl: CYCLOMETHYCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclomethycaine is a local anesthetic. It was first approved for use by the United States Food and Drug Administration in 1948.
Compound: Risocaine
SMILES: O=C(OCCC)c1ccc(N)cc1
InChIKey: NBFQYHKHPBMJJV-UHFFFAOYSA-N
Synonyms: Risocaine, Propyl 4-aminobenzoate, 94-12-2, Propyl p-aminobenzoate, 4-(Propoxycarbonyl)aniline, Benzoic acid, 4-amino-, propyl ester, NSC-23516, Benzoic acid, p-amino-, propyl ester, p-Aminobenzoic acid propyl ester, 5CQ88I59ZI, DTXSID3046299, NSC23516, DTXCID1026299, RefChem:883651, 202-306-1, Propaesin, Propazyl, Propylcain, Raythesin, n-Propyl 4-aminobenzoate, Keloform P, Propesin, Propesine, 4-aminobenzoic acid n-propyl ester, Risocaina, MFCD00017111, P-AMINOBENZOIC ACID, PROPYL ESTER, Propyl aminobenzoate, Propylcain; Raythesin, Propyl-p-aminobenzoate, Oxabiotic, component of, n-Propyl p-aminobenzoate, Risocaine (USAN), NCGC00160681-01, RISOCAINE [USAN], 4-Aminobenzoic Acid Propyl Ester, Risocainum, Benzoic acid,4-amino-,propyl ester, Risocaine [USAN:INN], Risocainum [INN-Latin], Risocaina [INN-Spanish], CAS-94-12-2, HSDB 2198, Propyl-p-amino benzoate, EINECS 202-306-1, NSC 23516, BRN 1211203, UNII-5CQ88I59ZI, AI3-02759, Risocaine [WHO-DD], RISOCAINE [INN], RISOCAINE [HSDB], n-Propyl-4-aminobenzoate, WLN: ZR DVO3, aniline, 4-propoxycarbonyl-, p-Aminobenzoesaurepropylester, Oprea1_851203, SCHEMBL118038, orb1705738, SCHEMBL4392252, CHEMBL2107010, SCHEMBL11019107, HY-B1755, Tox21_111984, MSK163568, SBB015273, STK260141, AKOS000120842, Tox21_111984_1, FP71108, PS-6053, NCGC00160681-03, PARA-AMINOBENZOIC ACID PROPYL ESTER, DB-057472, A0274, CS-0013782, NS00040091, ST50185582, D05735, D88238, AK-918/41018790, SR-01000944537, Q7336329, SR-01000944537-1, 71735-15-4, InChI=1/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H
Theoretical properties:
molecular_formula: C10H13NO2
molecular_weight: 179.22 g/mol
exact_mass: 179.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Prisms
color: Prisms
melting_point: 75 °C
solubility: Very soluble in benzene, ether, ethanol, chloroform
vapor_pressure: 8.15X10-4 mm Hg at 25 °C /Estimated/
Descriptions:
chembl: RISOCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Risocaine (or propyl 4-aminobenzoate) is a local anesthetic.
Compound: Propoxycaine
SMILES: O=C(OCCN(CC)CC)c1c(OCCC)cc(N)cc1
InChIKey: CAJIGINSTLKQMM-UHFFFAOYSA-N
Synonyms: Propoxycaine, 86-43-1, Propoxicaina, Propossicaina, Propoxycainum, EPD1EH7F53, BENZOIC ACID, 4-AMINO-2-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, DTXSID6047866, 2-(diethylamino)ethyl 4-amino-2-propoxy-benzoate, Propoxyprocaine, RefChem:176452, DTXCID6027842, 201-670-9, 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate, Pravocaine, Ranocaine, Propoxicainum, Blockain, Propoxycaine [INN], 2-Diethylaminoethyl 4-amino-2-propoxybenzoate, 4-Amino-2-propoxybenzoic acid, 2-(diethylamino)ethyl ester, 2'-Diethylaminoethyl 2-propoxy-4-aminobenzoate, 2-Diethylaminoethyl 4-amino-2-propoxybenzoic acid ester, CHEBI:8496, Propossicaina [DCIT], Propoxycainum [INN-Latin], Propoxicaina [INN-Spanish], Win 3459-2, NCGC00016505-01, CAS-550-83-4, EINECS 201-670-9, UNII-EPD1EH7F53, BRN 2382110, Prestwick0_001059, Prestwick1_001059, Prestwick2_001059, Prestwick3_001059, CHEMBL1195, SCHEMBL83073, BSPBio_001018, PROPOXYCAINE [WHO-DD], SPBio_002939, BPBio1_001120, SCHEMBL29353209, BDBM50225492, EBC-26494, DB09342, SB82647, NCGC00016505-02, NCGC00016505-04, NCGC00016505-06, AB00514714, NS00015460, 2-(diethylamino)ethyl4-amino-2-propoxybenzoate, C07895, G87214, AB00514714_06, EN300-18562918, Q7250421, BRD-K18250272-003-03-7, BRD-K18250272-003-11-0
Theoretical properties:
molecular_formula: C16H26N2O3
molecular_weight: 294.39 g/mol
exact_mass: 294.19434270 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 21
topological_polar_surface_area: 64.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 146-151
Descriptions:
pubchem: Propoxycaine is a benzoate ester.
chembl: PROPOXYCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Propoxycaine (INN) is a local anesthetic.