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

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C23H25N3O7 MolecularWeight: 455.4605

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C23H25N3O7/c27-22(24-13-16-5-8-20-21(11-16)33-15-32-20)14-31-23(28)17-6-7-18(19(12-17)26(29)30)25-9-3-1-2-4-10-25/h5-8,11-12H,1-4,9-10,13-15H2,(H,24,27)