[1-[(2-butan-2-ylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [1-[(2-butan-2-ylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(2-sec-butylanilino)ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-keto-1-methyl-2-(2-sec-butylanilino)ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O5/c1-5-13(2)16-8-6-7-9-17(16)23-20(25)14(3)29-21(26)15-10-11-18(22-4)19(12-15)24(27)28/h6-14,22H,5H2,1-4H3,(H,23,25)