Molecule ID: 5282449

IUPAC Name: 3-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dione;hydrochloride

Description: The molecule is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+).

SMILES: Cl.Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O

SELFIES: [Cl].[N][C][=C][Branch2][Ring1][#Branch2][N][C][/C][=C][\C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=O]

InChI: InChI=1S/C19H24N4O3.ClH/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23;/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2;1H/b5-2-;

Molecular Properties:
- Polar Surface Area: 97.6 Ų
- LogP: nan