IUPAC name
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILES
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
Compound class
Analgesics, Opioid; Antidiarrheals; Antiperistaltic Agents; Alimentary Tract and Metabolism; Antidiarrheals, Intestinal Anti-Inflammatory/antiinfective Agents; Antipropulsives;
Therapeutic area
For as adjunctive therapy in the management of diarrhea.
Common name
Diphenoxylate
IUPAC name
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILES
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
INCHI
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
FORMULA
C30H32N2O2
Common name
Diphenoxylate
IUPAC name
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
Molecular weight
452.587
clogP
6.190
clogS
-7.171
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
53.33
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00100 | ethyl formate |
|
O(C=O)CC | 0.0244 |
| FDBF00569 | acetonitrile |
|
CC#N | 0.0161 |
| FDBF00671 | 1-ethylpiperidine |
|
N1(CCCCC1)CC | 0.0106 |
| FDBF00997 | 1-methyl-4-phenyl-piperidine |
|
c1(ccccc1)C2CCN(CC2)C | 0.0010 |
| FDBF01514 | 2-phenylacetonitrile |
|
C(C#N)c1ccccc1 | 0.0089 |
| FDBF01518 | (2S)-2-phenylpropanenitrile |
|
C(C#N)(C)c1ccccc1 | 0.0017 |
| FDBF01519 | butanenitrile |
|
C(C#N)CC | 0.0024 |
| FDBF02033 | ethyl piperidine-4-carboxylate |
|
N1CCC(CC1)C(=O)OCC | 0.0007 |
| FDBF02436 | (2R)-2-phenylpropanenitrile |
|
CC(C#N)c1ccccc1 | 0.0017 |
