[2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C20H29N3O5 MolecularWeight: 391.46136

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CCC(CC)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H29N3O5/c1-3-16(4-2)21-19(24)14-28-20(25)15-9-10-17(18(13-15)23(26)27)22-11-7-5-6-8-12-22/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,21,24)