[(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(3-methylphenyl)ethyl] 4-nitrobenzoate

Systemtic Name: [(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(3-methylphenyl)ethyl] 4-nitrobenzoate Openeye Name: [(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(m-tolyl)ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(3-methylphenyl)ethyl] ester IUPAC Name: [(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(3-methylphenyl)ethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1S)-2-[1-(dimethylaminomethyl)cyclohexyl]-1-(m-tolyl)ethyl] ester Formula: C25H32N2O4 MolecularWeight: 424.53258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(CC2(CCCCC2)CN(C)C)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)[C@H](CC2(CCCCC2)CN(C)C)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H32N2O4/c1-19-8-7-9-21(16-19)23(17-25(18-26(2)3)14-5-4-6-15-25)31-24(28)20-10-12-22(13-11-20)27(29)30/h7-13,16,23H,4-6,14-15,17-18H2,1-3H3/t23-/m0/s1