[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[benzyl(tert-butyl)amino]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[benzyl(tert-butyl)amino]-2-keto-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

InChI

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