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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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