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

Systemtic Name: ethyl 4-[[5-azanyl-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromanyl-phenyl]carbamoyl]cyclohexane-1-carboxylate Openeye Name: ethyl 4-[[5-amino-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromo-phenyl]carbamoyl]cyclohexanecarboxylate CAS Name: 4-[[5-amino-2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-4-bromoanilino]-oxomethyl]-1-cyclohexanecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[5-amino-2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-bromophenyl]carbamoyl]cyclohexane-1-carboxylate Traditional Name: 4-[[5-amino-4-bromo-2-(piperonylcarbamoyl)phenyl]carbamoyl]cyclohexanecarboxylic acid ethyl ester Formula: C25H28BrN3O6 MolecularWeight: 546.41032

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC(CC1)C(=O)NC2=CC(=C(C=C2C(=O)NCC3=CC4=C(C=C3)OCO4)Br)N

Isomeric SMILES

CCOC(=O)C1CCC(CC1)C(=O)NC2=CC(=C(C=C2C(=O)NCC3=CC4=C(C=C3)OCO4)Br)N

InChI

InChI=1S/C25H28BrN3O6/c1-2-33-25(32)16-6-4-15(5-7-16)23(30)29-20-11-19(27)18(26)10-17(20)24(31)28-12-14-3-8-21-22(9-14)35-13-34-21/h3,8-11,15-16H,2,4-7,12-13,27H2,1H3,(H,28,31)(H,29,30)