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

Systemtic Name: [2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3-methoxyanilino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3-methoxyanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-methoxyanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(m-anisidino)ethyl] ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O6/c1-30-18-8-6-7-17(14-18)23-21(26)15-31-22(27)16-9-10-19(20(13-16)25(28)29)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,26)