Pibutidine
Basic information
- CAS
103922-33-4- Standard SMILES
Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O- InChIKey
XMDYZASWLGWIPL-DJWKRKHSSA-N- Molecular formula
- C19H24N4O3
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.18484064
Overview
Pibutidine is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a primary amino compound, a secondary amino compound, a member of cyclobutenones and an olefinic compound. It is a conjugate base of a pibutidine(1+).
Names & identifiers
- Preferred name
- Pibutidine
- IUPAC
- 3-amino-4-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
- English name
- Pibutidine
- Molecular formula
- C19H24N4O3
- Molecular weight
- 0
Names & synonyms
PibutidinePibutidine [INN]103922-33-4pibutidinaUNII-4XRL9PL02Y4XRL9PL02YpibutidinumDTXSID40488021-Amino-2-(4-(4-(1-piperidinomethyl)pyridyl-2-oxy)-cis-2-butenylamino)-1-cyclobuten-3,4-dione3-Amino-4-(((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl)amino)-3-cyclobutene-1,2-dione3-Cyclobutene-1,2-dione, 3-amino-4-((4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)amino)-, (Z)-DTXCID7028728
Show more names
CHEBI:1456623-amino-4-[[(Z)-4-[4-(piperidinomethyl)pyridin-2-yloxy]-2-butenyl]amino]-3-cyclobutene-1,2-dione3-AMINO-4-{[(2Z)-4-{[4-(PIPERIDIN-1-YLMETHYL)PYRIDIN-2-YL]OXY}BUT-2-EN-1-YL]AMINO}CYCLOBUT-3-ENE-1,2-DIONE3-amino-4-(((2Z)-4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)amino)cyclobut-3-ene-1,2-dione3-amino-4-(((Z)-4-(4-(piperidinomethyl)pyridin-2-yloxy)-2-butenyl)amino)-3-cyclobutene-1,2-dioneRefChem:1741273-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dioneNCGC00183845-01
Database identifiers
- CAS
103922-33-4
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 581
Physicochemical properties
- FDA UNII
- 4 XRL9PL02Y · 4XRL9PL02Y
Chemistry & industry
Additional notes
DefinitionChEBI: Pibutidine is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).
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