[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C24H27N3O7 MolecularWeight: 469.48708

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C24H27N3O7/c1-16(23(28)25-14-17-6-9-21-22(12-17)33-15-32-21)34-24(29)18-7-8-19(20(13-18)27(30)31)26-10-4-2-3-5-11-26/h6-9,12-13,16H,2-5,10-11,14-15H2,1H3,(H,25,28)