[2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-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=CC(=C(C=C1)NCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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