[2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O5/c1-4-5-6-15-7-10-17(11-8-15)22-20(25)14-29-21(26)16-9-12-18(23(2)3)19(13-16)24(27)28/h7-13H,4-6,14H2,1-3H3,(H,22,25)