Molecule ID: 8944

IUPAC Name: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

Description: The molecule is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).

SMILES: CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1

SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

Molecular Properties:
- Polar Surface Area: 55.6 Ų
- LogP: 3.7