[2-[cyclohexyl(methyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCCCC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN(C1CCCCC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H31N3O5/c1-23(18-9-5-4-6-10-18)21(26)16-30-22(27)17-11-12-19(20(15-17)25(28)29)24-13-7-2-3-8-14-24/h11-12,15,18H,2-10,13-14,16H2,1H3