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

Systemtic Name: [2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(isobutylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2-methylpropylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(isobutylamino)-2-keto-ethyl] ester Formula: C19H27N3O5 MolecularWeight: 377.43478

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N3O5/c1-14(2)12-20-18(23)13-27-19(24)15-7-8-16(17(11-15)22(25)26)21-9-5-3-4-6-10-21/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,20,23)