4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]cyclohexane-1-carboxylic acid

Systemtic Name: 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]cyclohexane-1-carboxylic acid Openeye Name: 4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-anilino]cyclohexanecarboxylic acid CAS Name: 4-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-4-nitroanilino]-1-cyclohexanecarboxylic acid IUPAC Name: 4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitroanilino]cyclohexane-1-carboxylic acid Traditional Name: 4-[4-nitro-2-(piperonylcarbamoyl)anilino]cyclohexanecarboxylic acid Formula: C22H23N3O7 MolecularWeight: 441.43392

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CC(CCC1C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H23N3O7/c26-21(23-11-13-1-8-19-20(9-13)32-12-31-19)17-10-16(25(29)30)6-7-18(17)24-15-4-2-14(3-5-15)22(27)28/h1,6-10,14-15,24H,2-5,11-12H2,(H,23,26)(H,27,28)