[1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(2,6-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O6/c1-14-5-4-6-15(2)20(14)23-21(26)16(3)31-22(27)17-7-8-18(19(13-17)25(28)29)24-9-11-30-12-10-24/h4-8,13,16H,9-12H2,1-3H3,(H,23,26)