4-[[5-azanyl-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromanyl-phenyl]carbamoyl]cyclohexane-1-carboxylic acid

Systemtic Name: 4-[[5-azanyl-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromanyl-phenyl]carbamoyl]cyclohexane-1-carboxylic acid Openeye Name: 4-[[5-amino-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromo-phenyl]carbamoyl]cyclohexanecarboxylic acid CAS Name: 4-[[5-amino-2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-4-bromoanilino]-oxomethyl]-1-cyclohexanecarboxylic acid IUPAC Name: 4-[[5-amino-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromophenyl]carbamoyl]cyclohexane-1-carboxylic acid Traditional Name: 4-[[5-amino-4-bromo-2-(piperonylcarbamoyl)phenyl]carbamoyl]cyclohexanecarboxylic acid Formula: C23H24BrN3O6 MolecularWeight: 518.35716

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C(=O)NC2=CC(=C(C=C2C(=O)NCC3=CC4=C(C=C3)OCO4)Br)N)C(=O)O

Isomeric SMILES

C1CC(CCC1C(=O)NC2=CC(=C(C=C2C(=O)NCC3=CC4=C(C=C3)OCO4)Br)N)C(=O)O

InChI

InChI=1S/C23H24BrN3O6/c24-16-8-15(22(29)26-10-12-1-6-19-20(7-12)33-11-32-19)18(9-17(16)25)27-21(28)13-2-4-14(5-3-13)23(30)31/h1,6-9,13-14H,2-5,10-11,25H2,(H,26,29)(H,27,28)(H,30,31)