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

Systemtic Name: [2-oxidanylidene-2-(propan-2-ylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(isopropylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(propan-2-ylamino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(isopropylamino)-2-keto-ethyl] ester Formula: C18H25N3O5 MolecularWeight: 363.4082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5/c1-13(2)19-17(22)12-26-18(23)14-7-8-15(16(11-14)21(24)25)20-9-5-3-4-6-10-20/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,22)