[2-[(2-methylphenyl)methylamino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-[(2-methylphenyl)methylamino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(o-tolylmethylamino)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[(2-methylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-keto-2-[(2-methylbenzyl)amino]ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-15-4-2-3-5-17(15)13-22-20(25)14-30-21(26)16-6-7-18(19(12-16)24(27)28)23-8-10-29-11-9-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)