3-Cyclobutene-1,2-dione, 3-amino-4-(((2Z)-4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)amino)-, monohydrochloride
Basic information
- CAS
126463-66-9- Standard SMILES
Cl.Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O- InChIKey
ODBOENMSSFCACZ-PVOKDAACSA-N- Molecular formula
- C19H25ClN4O3
- Average molar mass
- 392.9 g/mol
- Monoisotopic mass
- 392.1615184
Overview
Pibutidine hydrochloride 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 a H2-receptor antagonist and an anti-ulcer drug. It contains a pibutidine(1+).
Names & identifiers
- Preferred name
- 3-Cyclobutene-1,2-dione, 3-amino-4-(((2Z)-4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)amino)-, monohydrochloride
- IUPAC
- 3-amino-4-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione;hydrochloride
- English name
- IT 066
- Molecular formula
- C19H24N4O3.ClH
- Molecular weight
- 392.884
Names & synonyms
Pibutidine hydrochlorideIT-066126463-66-9IT 066pibutidine monohydrochlorideIF88DF5F6VCHEBI:320003-Cyclobutene-1,2-dione, 3-amino-4-((4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)amino)-, monohydrochloride, (Z)-3-CYCLOBUTENE-1,2-DIONE, 3-AMINO-4-(((2Z)-4-((4-(1-PIPERIDINYLMETHYL)-2-PYRIDINYL)OXY)-2-BUTENYL)AMINO)-, MONOHYDROCHLORIDERefChem:174128Pibutidine hydrochloride (JAN)PIBUTIDINE HYDROCHLORIDE [JAN]
Show more names
IT-066 HCl
UNII-IF88DF5F6Vpibutidine HCl3-Amino-4-(4-(4-(1-piperidinomethyl)-2-pyridyloxy)-2-butenylamino)-3-cyclobutene-1,2-dione (Z)orb1738394SCHEMBL1230191ODBOENMSSFCACZ-PVOKDAACSA-N3-amino-4-(4-(4-(1-piperidinomethyl)-2-pyridyloxy)-2-butenylamino)-3-cyclobutene-1,2-dione3-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dione;hydrochloride
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 581
Physicochemical properties
- FDA UNII
- 88 DF5F6V · IF88DF5F6V
Chemistry & industry
Additional notes
DefinitionChEBI: Pibutidine hydrochloride 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+).
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