3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile

C18H22N4O — CID 4982560

IUPAC3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
SMILESCC1CCCN(CC(O)=C(C#N)c2nc3ccccc3n2C)C1
InChIInChI=1S/C18H22N4O/c1-13-6-5-9-22(11-13)12-17(23)14(10-19)18-20-15-7-3-4-8-16(15)21(18)2/h3-4,7-8,13,23H,5-6,9,11-12H2,1-2H3
InChIKeyXYDOVNLKFANTKF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.10
Rot. Bonds3

About 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile

3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile (PubChem CID 4982560) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
PubChem CID4982560
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
SMILESCC1CCCN(CC(O)=C(C#N)c2nc3ccccc3n2C)C1
InChIInChI=1S/C18H22N4O/c1-13-6-5-9-22(11-13)12-17(23)14(10-19)18-20-15-7-3-4-8-16(15)21(18)2/h3-4,7-8,13,23H,5-6,9,11-12H2,1-2H3
InChIKeyXYDOVNLKFANTKF-UHFFFAOYSA-N
XLogP3.10
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 135842102
(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135779711
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 136910577

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile (CID 4982560) is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile is CC1CCCN(CC(O)=C(C#N)c2nc3ccccc3n2C)C1.
What is the InChIKey of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile?
The InChIKey is XYDOVNLKFANTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-6-5-9-22(11-13)12-17(23)14(10-19)18-20-15-7-3-4-8-16(15)21(18)2/h3-4,7-8,13,23H,5-6,9,11-12H2,1-2H3.
What are the key properties of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile?
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile has a molecular weight of 310.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile is sourced from PubChem (CID 4982560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).