[2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-(2-isopropyl-6-methyl-anilino)-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-(2-isopropyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C24H29N3O5 MolecularWeight: 439.50416

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C24H29N3O5/c1-16(2)19-9-7-8-17(3)23(19)25-22(28)15-32-24(29)18-10-11-20(21(14-18)27(30)31)26-12-5-4-6-13-26/h7-11,14,16H,4-6,12-13,15H2,1-3H3,(H,25,28)