Molecule ID: 9887812

IUPAC Name: 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

Description: The molecule is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl.

SMILES: O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1

Molecular Properties:
- Polar Surface Area: 81.6 Ų
- LogP: 1.8