[3-[3,4-dimethyl-1-[[(4-methylsulfanylphenyl)amino]methyl]piperidin-4-yl]phenyl] octanoate

Systemtic Name: [3-[3,4-dimethyl-1-[[(4-methylsulfanylphenyl)amino]methyl]piperidin-4-yl]phenyl] octanoate Openeye Name: [3-[3,4-dimethyl-1-[(4-methylsulfanylanilino)methyl]-4-piperidyl]phenyl] octanoate CAS Name: octanoic acid [3-[3,4-dimethyl-1-[[4-(methylthio)anilino]methyl]-4-piperidinyl]phenyl] ester IUPAC Name: [3-[3,4-dimethyl-1-[(4-methylsulfanylanilino)methyl]piperidin-4-yl]phenyl] octanoate Traditional Name: caprylic acid [3-[3,4-dimethyl-1-[[4-(methylthio)anilino]methyl]-4-piperidyl]phenyl] ester Formula: C29H42N2O2S MolecularWeight: 482.72098

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC1=CC=CC(=C1)C2(CCN(CC2C)CNC3=CC=C(C=C3)SC)C

Isomeric SMILES

CCCCCCCC(=O)OC1=CC=CC(=C1)C2(CCN(CC2C)CNC3=CC=C(C=C3)SC)C

InChI

InChI=1S/C29H42N2O2S/c1-5-6-7-8-9-13-28(32)33-26-12-10-11-24(20-26)29(3)18-19-31(21-23(29)2)22-30-25-14-16-27(34-4)17-15-25/h10-12,14-17,20,23,30H,5-9,13,18-19,21-22H2,1-4H3