[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl] ester Formula: C22H31N3O5 MolecularWeight: 417.49864

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCC1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H31N3O5/c1-16-8-4-5-9-18(16)23-21(26)15-30-22(27)17-10-11-19(20(14-17)25(28)29)24-12-6-2-3-7-13-24/h10-11,14,16,18H,2-9,12-13,15H2,1H3,(H,23,26)/t16-,18-/m0/s1