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

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5/c1-3-16(4-2)23-20(25)14-29-21(26)18-12-17(24(27)28)10-11-19(18)22-13-15-8-6-5-7-9-15/h5-12,16,22H,3-4,13-14H2,1-2H3,(H,23,25)