[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C21H25N3O5/c1-15(2)10-11-22-20(25)14-29-21(26)18-12-17(24(27)28)8-9-19(18)23-13-16-6-4-3-5-7-16/h3-9,12,15,23H,10-11,13-14H2,1-2H3,(H,22,25)