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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N3O5/c1-19(2,3)20-17(23)13-27-18(24)14-8-9-15(16(12-14)22(25)26)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,20,23)