[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-(dimethylamino)-5-nitro-benzoate CAS Name: 2-(dimethylamino)-5-nitrobenzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate Traditional Name: 2-(dimethylamino)-5-nitro-benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N(C)C

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N(C)C

InChI

InChI=1S/C22H25N3O6/c1-14(2)11-21(27)23-16-7-5-15(6-8-16)20(26)13-31-22(28)18-12-17(25(29)30)9-10-19(18)24(3)4/h5-10,12,14H,11,13H2,1-4H3,(H,23,27)