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

Systemtic Name: [2-[2-cyanoethyl-(2-methoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-2-methoxy-anilino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-2-methoxy-anilino]-2-keto-ethyl] ester Formula: C25H28N4O6 MolecularWeight: 480.51302

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC=C1N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C25H28N4O6/c1-34-23-10-5-4-9-21(23)28(16-8-13-26)24(30)18-35-25(31)19-11-12-20(22(17-19)29(32)33)27-14-6-2-3-7-15-27/h4-5,9-12,17H,2-3,6-8,14-16,18H2,1H3