Molecule ID: 32329

IUPAC Name: ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

Description: The molecule is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. It is an amino acid ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.

SMILES: CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C

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

InChI: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 3.1