JAZL/ChemGist-CHON huggingface dataset:
Compound: Dimethisoquin
SMILES: O(c1nc(cc2c1cccc2)CCCC)CCN(C)C
InChIKey: XNMYNYSCEJBRPZ-UHFFFAOYSA-N
Synonyms: Dimethisoquin, Quinisocaine, 86-80-6, Quinisocaina, Quinisocainum, 2-(3-butylisoquinolin-1-yl)oxy-N,N-dimethylethanamine, NSC-39695, 772EN3BH6I, 3-Butyl-1-(2-dimethylaminoethoxy)isoquinoline, Ethanamine, 2-((3-butyl-1-isoquinolinyl)oxy)-N,N-dimethyl-, DTXSID8048525, Ethanamine, 2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-, RefChem:134179, DTXCID9027990, D04AB05, 201-700-0, Histaderme, Pruralgan, Pruralgin, Quinisocain, Quinoleine, Chinisocain, Isochinol, Prulantex, 3-Butyl-1-[2-(dimethylamino)ethoxy]isoquinoline, ISOQUINOLINE, 3-BUTYL-1-(2-(DIMETHYLAMINO)ETHOXY)-, Quotane, Quinisocaine (INN), Chinisocainum, [2-(3-butylisoquinolyloxy)ethyl]dimethylamine, QUINISOCAINE [INN], Quinisocaine [INN:BAN], Quinisocainum [INN-Latin], Quinisocaina [INN-Spanish], NCGC00016618-01, EINECS 201-700-0, CAS-2773-92-4, Isoquinoline, 3-butyl-1-[2-(dimethylamino)ethoxy]-, 3-BUTYL-1-(2-(DIMETHYLAMINO)ETHOXY)ISOQUINOLINE, BRN 0018179, quinolein, UNII-772EN3BH6I, Kinisokain, 1-(2-Dimethylaminoethoxy)-3-butylisochinolin, N-{2-[(3-butyl-1-isoquinolinyl)oxy]ethyl}-N,N-dimethylamine, Prestwick0_000630, Prestwick1_000630, Prestwick2_000630, Prestwick3_000630, DIMETHISOQUIN [MI], SCHEMBL8191, BSPBio_000600, 5-21-03-00414 (Beilstein Handbook Reference), QUINISOCAINE [WHO-DD], SPBio_002819, BPBio1_000660, CHEMBL127643, SCHEMBL29368647, CHEBI:93295, 2-[(3-Butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine, EX-A7590, NSC39695, BDBM50225699, NSC 39695, AKOS022143560, DB13683, WLN: T66 CNJ BO2N1&1 D4, NCGC00016618-02, ST076784, 2-(Dimethylamino)ethoxy-3-butyl-isoquinoline, AB00514685, NS00009314, D08462, 3-Butyl-1-[2-(dimethylamino)ethyl]isoquinoline, AO-080/43342670, Isoquinoline, 3-butyl-1-[2-(dimethylamino)ethyl]-, Q1478199, 1-(.beta.-Dimethylaminoethoxy)-3-N-butylisoquinoline, BRD-K73391359-003-03-7, BRD-K73391359-003-10-2, 2-[(3-Butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine #, 2-[(3-butylisoquinolin-1-yl)oxy]-N,N-dimethylethanamine, 2-[(3-Butylisoquinolin-1-yl)oxy]-N,N-dimethylethan-1-amine
Theoretical properties:
molecular_formula: C17H24N2O
molecular_weight: 272.4 g/mol
exact_mass: 272.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 25.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine is a member of isoquinolines.
chembl: DIMETHISOQUIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quinisocaine (INN) or dimethisoquin (BAN and USAN) is a topical anesthetic used as an antipruritic.
Compound: 2-METHYLQUINOLINE
SMILES: n1c2c(ccc1C)cccc2
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
Synonyms: 2-METHYLQUINOLINE, Quinaldine, 91-63-4, Khinaldin, Chinaldine, Quinoline, 2-methyl-, NSC-3397, DVG30M0M87, DTXSID3040271, CHEBI:132813, DTXCID1020271, RefChem:910109, 202-085-1, Methylquinoline, 2-Methyl-quinoline, 2-Methylchinolin, CCRIS 1155, NSC 3397, EINECS 202-085-1, BRN 0110309, AI3-11528, MFCD00006756, WLN: T66 BNJ C1, CHEMBL194931, NSC3397, 5-20-07-00375 (Beilstein Handbook Reference), SBB008939, 27601-00-9, 2-Methylchinolin [Czech], Quinoline, methyl-, UNII-DVG30M0M87, Quinaldine (8CI); 2-Methylquinoline; Khinaldin; NSC 3397, alpha-Methylquinoline, Fasudil Impurity 52, .alpha.-Methylquinoline, DIMETHYLQUINOLINES, Quinaldine, >=95%, QUINALDINE [MI], LS-139877, Epitope ID:547128, SCHEMBL3813, SCHEMBL19359, SCHEMBL56360, SCHEMBL96433, Q2125_SIGMA, SCHEMBL295035, SCHEMBL426806, SCHEMBL445326, SCHEMBL445327, orb3030619, SCHEMBL1071858, SCHEMBL1450761, SCHEMBL6290780, SCHEMBL7411349, SCHEMBL29405077, 22550_FLUKA, Quinaldine, >=95.0% (GC), AIDS020531, HMS1783C21, Fr13614, AIDS-020531, Tox21_302026, 2-Methylquinoline (ACD/Name 4.0), BDBM50159277, MSK159287, STL268892, ZINC01081286, AKOS000119149, AKOS016371196, EBC-610931, FS-4097, MSK159287-100M, 2-METHYL-QUINOLINE (QUINALDINE), CAS-91-63-4, MSK159287-1000M, NCGC00188127-01, NCGC00255440-01, DB-057266, NS00021384, Q0005, ST50307925, EN300-17415, Quinaldine, analytical standard, >=90% (GC), 2-Methylquinoline 100 microg/mL in Acetonitrile, 2-Methylquinoline Solution in Methanol, 100ug/mL, 2-Methylquinoline(Discontinued,See C4X-136552), F078623, Q415376, 2-Methylquinoline Solution in Methanol, 1000ug/mL, Z56926563, F0001-2219, InChI=1/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H
Theoretical properties:
molecular_formula: C10H9N
molecular_weight: 143.18 g/mol
exact_mass: 143.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 477.7 °F at 760 mmHg (NTP, 1992)
melting_point: 28 °F (NTP, 1992)
density: 1.0585 at 68 °F (NTP, 1992) - Denser than water; will sink
flash_point: 175 °F (NTP, 1992)
vapor_pressure: 0.00946 [mmHg]
Descriptions:
pubchem: Quinaldine is a quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group.
chebi: A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group.
chembl: QUINALDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quinaldine or 2-methylquinoline is an organic compound with the formula CH3C9H6N.  It is one of the methyl derivatives of the heterocyclic compound quinoline.  It is bioactive and is used in the preparation of various dyes.  It is a colorless oil but commercial samples can appear colored.
Compound: Nepinalone
SMILES: O=C1C(c2c(cccc2)CC1)(CCN3CCCCC3)C
InChIKey: RVXGRCNWGOHSDE-UHFFFAOYSA-N
Synonyms: Nepinalone, 22443-11-4, Nepinalone [INN], UNII-L9806LPR7G, nepinalona, Nepinalone (INN), L9806LPR7G, NEPINALONE [MART.], NEPINALONE [WHO-DD], NEPINALONE (MART.), (+-)-3,4-Dihydro-1-methyl-1-(2-piperidinoethyl)-2(1H)-naphthalenone, nepinalonum, 1-methyl-1-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-one, 1-methyl-1-[2-(piperidin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-one, RefChem:165478, R05DB26, 1-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydronaphthalen-2-one, orb1689549, SCHEMBL1740706, CHEMBL2105148, DTXSID60865051, CHEBI:135121, DB13445, DA-76104, HY-106873, CS-0026802, NS00125158, D07396, Q6687842, (- )-3,4-Dihydro-1-methyl-1-(2-piperidinoethyl)-2(1H)-naphthalenone., 1-Methyl-1-[2-(piperidin-1-yl)ethyl]-3,4-dihydronaphthalen-2(1H)-one, (+/-)-3,4-DIHYDRO-1-METHYL-1-(2-PIPERIDINOETHYL)-2(1H)-NAPHTHALENONE
Theoretical properties:
molecular_formula: C18H25NO
molecular_weight: 271.4 g/mol
exact_mass: 271.193614421 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: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nepinalone is a member of tetralins.
chembl: NEPINALONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nepinalone is a cough suppressant. Its brand names include Placatus, Tussolvina, and Nepitus.
The effect is evident after 20–30 minutes after administration and persists for at least 4 hours. It acts primarily at the level of the CNS, but also shows a slight activity in inhibiting the bronchospasm. In such use, it is less effective than codeine and more effective than dextromethorphan in inhibiting the tussive stimulus.
[1] Archived 2019-08-17 at the Wayback Machine
Compound: PIPERIDIONE
SMILES: O=C1NCCC(C1(CC)CC)=O
InChIKey: RGEVWUKXWFOAID-UHFFFAOYSA-N
Synonyms: PIPERIDIONE, Dihyprylone, 77-03-2, 3,3-Diethyl-2,4-dioxopiperidine, 3,3-Diethyl-2,4-piperidinedione, BZ6KL0Q8UD, 2,4-Piperidinedione, 3,3-diethyl-, NSC-75628, DTXSID30227804, NSC75628, RefChem:485251, DTXCID40150295, 200-999-5, 3,3-Diethylpiperidine-2,4-dione, Dihyprylon, Sedulon, Piperidion, Ascron, Sedilan, Nu 1510, EINECS 200-999-5, UNII-BZ6KL0Q8UD, NSC 75628, BRN 0126810, 2,4-Dioxo-3,3-diaethylpiperidin [German], 2,4-Dioxo-3,3-diaethylpiperidin, 3,4-dioxopiperidine, 2, 3,3-diethyl-, PIPERIDIONE [MI], NCIOpen2_000695, PIPERIDIONE [MART.], PIPERIDIONE [WHO-DD], SCHEMBL141847, orb1943308, CHEMBL3707370, CHEBI:81302, AAA07703, EBC-54164, AKOS022505088, DB13224, HY-W181871, 2,4-Dioxo-3,3-diathyltetrahydropyridin, CS-0242945, NS00037875, C17730, EN300-257083, Q7197355, Z1255372924
Theoretical properties:
molecular_formula: C9H15NO2
molecular_weight: 169.22 g/mol
exact_mass: 169.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piperidione is a member of piperidones.
chembl: PIPERIDIONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Piperidione (trade name Sedulon) is a sedative drug, structurally related to methyprylon and pyrithyldione.
It used to be marketed by Roche as a cough medicine available in liquid form. In the US, it was approved by the FDA on grounds of safety alone in 1947. After Roche failed to submit evidence of efficacy to the Drug Efficacy Study Implementation program in 1972, it was withdrawn from the US market.
Compound: Prenoxdiazine
SMILES: o1nc(CC(c2ccccc2)c3ccccc3)nc1CCN4CCCCC4
InChIKey: PXZDWASDNFWKSD-UHFFFAOYSA-N
Synonyms: Prenoxdiazine, Prenoxdiazin, 47543-65-7, prenoxdiazina, S491HH391H, DTXSID10197192, 1-(2-(3-(2,2-Diphenylethyl)-1,2,4-oxadiazol-5-yl)ethyl)piperidine, 1-{2-[3-(2,2-diphenylethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine, prenoxdiazinum, RefChem:175881, DTXCID20119683, R05DB18, Prenoxdiazine [INN], Prenoxdiazine (INN), Libexin (TN), UNII-S491HH391H, PRENOXDIAZINE [MI], PRENOXDIAZIN [WHO-DD], SCHEMBL1612642, CHEMBL2105302, CHEBI:135527, PXZDWASDNFWKSD-UHFFFAOYSA-N, 3-(2,2-diphenylethyl)-5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole, DB13397, NS00003230, D07392, Q750288, 1-(2-(3-(2,2-Diphenylethyl)-1,2,4-oxadiazol-5-yl)ethyl)piperidine.
Theoretical properties:
molecular_formula: C23H27N3O
molecular_weight: 361.5 g/mol
exact_mass: 361.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 42.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prenoxdiazine is a diarylmethane.
chembl: PRENOXDIAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prenoxdiazine (marketed as Libexin) is a cough suppressant. It acts peripherally by desensitizing the pulmonary stretch receptors. Therefore, there's a reduction of cough impulses originating in the lungs. Prenoxdiazine is indicated in cough of bronchial origin.
Compound: Droxypropine
SMILES: O=C(C1(c2ccccc2)CCN(CCOCCO)CC1)CC
InChIKey: FVYYUBRKVVOOAV-UHFFFAOYSA-N
Synonyms: Droxypropine, 15599-26-5, Droxipropina, 94J1SMK20X, 1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl]propan-1-one, DTXSID60166010, 1-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl}propan-1-one, droxypropinum, 1-(1-(2-(2-hydroxyethoxy)ethyl)-4-phenylpiperidin-4-yl)propan-1-one, RefChem:1083999, DTXCID4088501, R05DB17, 1-(1-(2-(2-Hydroxyethoxy)ethyl)-4-phenyl-4-piperidinyl)-1-propanone, Droxypropine (INN), DROXYPROPINE [INN], 1-(1-(2-(2-Hydroxyethoxy)ethyl)-4-phenyl-4-piperidyl)-1-propanone, UNII-94J1SMK20X, Droxypropine [INN:BAN], DROXYPROPINE [WHO-DD], SCHEMBL2110922, CHEMBL2105053, CHEBI:135979, DB13436, NS00121464, D07391, Q5308700, 1-(1-(2-(2-Hydroxy-ethoxy)ethyl)-4-phenyl-4-piperidyl)-1-propanone
Theoretical properties:
molecular_formula: C18H27NO3
molecular_weight: 305.4 g/mol
exact_mass: 305.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Droxypropine is a member of piperidines.
chembl: DROXYPROPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Droxypropine is a cough suppressant of the phenylpiperidine class.
Compound: Zipeprol
SMILES: O(C(c1ccccc1)C(O)CN2CCN(CC(OC)c3ccccc3)CC2)C
InChIKey: VSTNNAYSCJQCQI-UHFFFAOYSA-N
Synonyms: Zipeprol, 34758-83-3, Zipeprolum, Zo-tab, G5MUV8139H, DTXSID00865732, 1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol, 4-(2-Methoxy-2-phenylethyl)-alpha-(methoxyphenylmethyl)-1-piperazineethanol, zipeprolo, 1-methoxy-3-(4-(2-methoxy-2-phenylethyl)piperazin-1-yl)-1-phenylpropan-2-ol, RefChem:196115, DTXCID20814106, R05DB15, 1-(2-methoxy-2-phenyl)ethyl-4-(2-hydroxy-3-methoxy-3-phenyl)propylpiperazine, 252-191-7, DEA NO. 9873, Zipeprol (INN), ZIPEPROL [INN], 1-Piperazineethanol, 4-(2-methoxy-2-phenylethyl)-.alpha.-(methoxyphenylmethyl)-, Zipeprol [INN:DCF], Zipeprolum [INN-Latin], EINECS 252-191-7, UNII-G5MUV8139H, alpha-(alpha-Methoxybenzyl)-4-(beta-methoxyphenethyl)-1-piperazineethanol, Zo-tab (TN), ZIPEPROL [MI], GlyTouCan:G67806GQ, ZIPEPROL [WHO-DD], SCHEMBL364352, CHEMBL2105497, CHEBI:135602, G67806GQ, DB13564, NS00001926, D07390, Q4024559, (1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol, .alpha.-(.alpha.-Methoxybenzyl)-4-(.beta.-methoxyphenethyl)-1-piperazineethanol, 1-(2-Methoxy-2-phenylethyl)-4-(2-hydroxy-3-methoxy-3-phenylpropyl)piperazine, 1-Methoxy-3-[4-(2-methoxy-2-phenylethyl)-1-piperazinyl]-1-phenyl-2-propanol #, 4-(2-Methoxy-2-phenylethyl)-.alpha.-(methoxyphenylmethyl)-1-piperazineethanol
Theoretical properties:
molecular_formula: C23H32N2O3
molecular_weight: 384.5 g/mol
exact_mass: 384.24129289 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 28
topological_polar_surface_area: 45.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zipeprol is a benzyl ether.
chembl: ZIPEPROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Zipeprol is a centrally acting cough suppressant developed in France in the 1970s. It is not a morphinan derivative (in contrast to both  codeine and dextromethorphan). Zipeprol acts as a local anaesthetic and has mucolytic, antihistamine and anticholinergic properties. It is sold with several brand names such as Zinolta and Respilene. It is not available in the United States or Canada and has been discontinued in Europe. It is still available in some countries in Asia and South America.
Zipeprol has been misused in Korea as a deliriant. Such use is quite dangerous due to the risk of seizures and neurological damage at high dosages.
Compound: Fedrilate
SMILES: O=C(OC(CCN1CCOCC1)C)C2(c3ccccc3)CCOCC2
InChIKey: RDEOYUSTRWNWLX-UHFFFAOYSA-N
Synonyms: Fedrilate, Fedrilato, 23271-74-1, Fedrilatum, Gotas binelli, Fedrilato [INN-Spanish], UCB 3928, Fedrilate [INN:DCF], Fedrilatum [INN-Latin], UCB-3928, UNII-NT86R8M7J5, Fedrilate (INN), NT86R8M7J5, Gotas binelli (TN), FEDRILATE [INN], EINECS 245-545-7, FEDRILATE [MART.], FEDRILATE [WHO-DD], 4-(Morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate, Fedrilatum (INN-Latin), Fedrilato (INN-Spanish), 1-Methyl-3-morpholinopropyl tetrahydro-4-phenyl-2H-pyran-4-carboxylate, FEDRILATE (MART.), 2H-Pyran-4-carboxylic acid, tetrahydro-4-phenyl-, 1-methyl-3-morpholinopropyl ester, 2H-PYRAN-4-CARBOXYLIC ACID, TETRAHYDRO-4-PHENYL-, 1-METHYL-3-(4-MORPHOLINYL)PROPYL ESTER, 4-MORPHOLINEPROPANOL, .ALPHA.-METHYL-, TETRAHYDRO-4-PHENYL-2H-PYRAN-4-CARBOXYLATE (ESTER), RefChem:140069, R05DB14, 245-545-7, 4-MORPHOLINEPROPANOL, ALPHA-METHYL-, TETRAHYDRO-4-PHENYL-2H-PYRAN-4-CARBOXYLATE (ESTER), 4-morpholin-4-ylbutan-2-yl 4-phenyloxane-4-carboxylate, Fedrilat, SCHEMBL146593, CHEMBL2104591, DTXSID70865087, CHEBI:135468, RDEOYUSTRWNWLX-UHFFFAOYSA-N, DB13825, NS00008618, D07389, Q5441137
Theoretical properties:
molecular_formula: C20H29NO4
molecular_weight: 347.4 g/mol
exact_mass: 347.20965841 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fedrilate is a member of morpholines.
chembl: FEDRILATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fedrilate is a centrally acting cough suppressant. It was patented as a mucolytic by UCB in 1971, but was never brought to market in the US. In the Netherlands, it has been marketed as Tussefan and in combination with guaifenesin as Tussefan expectorans.
Compound: Butamirate
SMILES: O=C(OCCOCCN(CC)CC)C(c1ccccc1)CC
InChIKey: DDVUMDPCZWBYRA-UHFFFAOYSA-N
Synonyms: Butamirate, 18109-80-3, Butamirato, Butamiratum, Codimin, 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate, M75MZG2236, DTXSID7048403, 2-(2-(diethylamino)ethoxy)ethyl 2-phenylbutanoate, RefChem:121975, DTXCID5028376, R05DB13, 2-(2-diethylaminoethoxy)ethyl-2-phenylbutamyrate dihydrogen citrate, 242-005-2, alpha-Ethylbenzeneacetic acid, 2-(2-(diethylamino)ethoxy)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), Benzeneacetic acid, alpha-ethyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, Butamirate (INN), BUTAMIRATE [INN], Brospamin, 2-[2-(Diethylamino)ethoxy]ethyl 2-phenylbutyrate, Butamirate [INN:BAN], Butamiratum [INN-Latin], Butamirato [INN-Spanish], 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL 2-PHENYLBUTYRATE, Butamirat, UNII-M75MZG2236, 18109-80-3 (free base), Butamyrate; 2-[2-(Diethylamino)ethoxy]ethyl 2-Phenylbutyrate; 2-[2-(Diethylamino)ethoxy]-ethanol 2-Phenylbutyrate; 2-Phenyl-butyric Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester; alpha-Ethyl-benzeneacetic Acid, Codimin (TN), EINECS 242-005-2, BUTAMIRATE [MI], EC 242-005-2, BUTAMIRATE [WHO-DD], MLS001047521, SCHEMBL668881, orb1700941, CHEMBL1332546, 18109-81-4(citrate salt), CHEBI:135310, HMS2784H23, TAA10980, AKOS015969721, Benzeneacetic acid, .alpha.-ethyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, DB13731, Oxeladin Hydrogen Citrate EP Impurity D, SMR000425405, HY-118545, CS-0066328, NS00009559, 2-(2- Diethylaminoethoxy)ethyl-2-phenylbutyrat, D07594, Q2360598, 2-[2-(diethylamino)ethoxy]ethyl (2RS)-2-phenylbutanoate, BENZENEACETIC ACID, .ALPHA.-ETHYL-2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ESTER, 2-Phenyl-butyric acid 2-(2-diethylamino-ethoxy)-ethyl ester; compound with  3-carboxy-3-hydroxy-pentanedioic acid
Theoretical properties:
molecular_formula: C18H29NO3
molecular_weight: 307.4 g/mol
exact_mass: 307.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 22
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 41.1 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Butamirate is an alkylbenzene.
chembl: BUTAMIRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Butamirate (or brospamin, trade names Acodeen, Codesin, Pertix, Sinecod, Sinecoden, Sinecodix) is a cough suppressant. It has been marketed in Europe and Mexico, but not in the United States.
It is sold in the form of lozenges, syrup, tablets, dragées, or pastilles as the citrate salt. Adverse effects can include nausea, diarrhea, vertigo, and exanthema.
Compound: Oxolamine
SMILES: o1nc(-c2ccccc2)nc1CCN(CC)CC
InChIKey: IDCHQQSVJAAUQQ-UHFFFAOYSA-N
Synonyms: Oxolamine, 959-14-8, Oxolamina, Oksalamin, Oxolaminum, AF-438 FREE BASE, 90BEA145GY, SKF 9976 FREE BASE, SKF-9976 FREE BASE, 5-(2-(Diethylamino)ethyl)-3-phenyl-1,2,4-oxadiazole, DTXSID5023403, diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine, diethyl(2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)amine, RefChem:168982, DTXCID303403, R05DB07, 5-diethylaminoethyl-3-phenyl-1,2,4-oxadiazole, 213-493-4, N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine, 683 M, AF 438, oxadiazole; 683M, 5-(2-Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole, N,N-Diethyl-3-phenyl-1,2,4-oxadiazole-5-ethanamine, N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine, Oxolamine (INN), 5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo, OXOLAMINE [INN], Oxolev, Jatan, 1,2,4-OXADIAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-, Oxolev A, Ossolamina [DCIT], Oxolamina [Italian], Ossolamina, Oxolamine [INN:DCF], Oxolaminum [INN-Latin], Oxolamina [INN-Spanish], EINECS 213-493-4, BRN 0527181, UNII-90BEA145GY, Oksalamin (TN), 3-Phenyl-5-(beta-diethylaminoethyl)-1,2,4-oxodiazole, 5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo [Italian], OXOLAMINE [MI], Prestwick0_000826, Prestwick1_000826, Prestwick2_000826, Prestwick3_000826, OXOLAMINE [MART.], EC 213-493-4, OXOLAMINE [WHO-DD], BSPBio_000751, SCHEMBL893333, SPBio_002672, BPBio1_000827, orb1705845, 1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-, CHEMBL1620875, AF-438 [AS CITRATE], CHEBI:94607, IDCHQQSVJAAUQQ-UHFFFAOYSA-N, SKF 9976 [AS CITRATE], EBC-26300, AKOS027381579, DB13216, NCGC00179449-01, SBI-0207016.P001, NS00004544, D07387, EN300-22203695, Q576684, BRD-K42596464-048-03-6, BRD-K42596464-048-11-9, 3-Phenyl-5-(.beta.-diethylaminoethyl)-1,2,4-oxodiazole, N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine 2-hydroxy-1,2,3-propanetricarboxylate
Theoretical properties:
molecular_formula: C14H19N3O
molecular_weight: 245.32 g/mol
exact_mass: 245.152812238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 42.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine is a ring assembly and an oxadiazole.
chembl: OXOLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Oxolamine is a cough suppressant that is available as a generic drug in many jurisdictions.
Oxolamine also has anti-inflammatory activity, which causes a reduction in irritation of the nerve receptors of the respiratory tract.
It is mainly used for the treatment of pharyngitis, tracheitis, bronchitis, bronchiectasis and pertussis.
Oxolamine is not approved in the USA, it may be marketed elsewhere internationally as a cough suppressant. It is listed as a prescription drug in New Zealand legislation. Oxolamine is also approved in Taiwan for the treatment of respiratory tract inflammation.