[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C22H25N3O7 MolecularWeight: 443.4498

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-])OC

InChI

InChI=1S/C22H25N3O7/c1-30-19-8-3-14(11-20(19)31-2)9-10-23-21(26)13-32-22(27)15-4-7-17(24-16-5-6-16)18(12-15)25(28)29/h3-4,7-8,11-12,16,24H,5-6,9-10,13H2,1-2H3,(H,23,26)