[1-oxidanylidene-1-(1-phenylbutylamino)propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-(1-phenylbutylamino)propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(1-phenylbutylamino)ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [1-oxo-1-(1-phenylbutylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-keto-1-methyl-2-(1-phenylbutylamino)ethyl] ester Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCC(C1=CC=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c1-5-9-18(16-10-7-6-8-11-16)23-21(26)15(2)30-22(27)17-12-13-19(24(3)4)20(14-17)25(28)29/h6-8,10-15,18H,5,9H2,1-4H3,(H,23,26)