(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile

C18H22N4O — CID 135556541

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
SMILESCC1CCN([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H22N4O/c1-12-7-9-22(10-8-12)13(2)17(23)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12-13,23H,7-10H2,1-2H3,(H,20,21)/b17-14-/t13-/m1/s1
InChIKeyAGWXURWPBOYPFK-CLBVAXQTSA-N
MW310.40 g/mol
LogP3.48
Rot. Bonds3

About (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile (PubChem CID 135556541) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
PubChem CID135556541
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
SMILESCC1CCN([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H22N4O/c1-12-7-9-22(10-8-12)13(2)17(23)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12-13,23H,7-10H2,1-2H3,(H,20,21)/b17-14-/t13-/m1/s1
InChIKeyAGWXURWPBOYPFK-CLBVAXQTSA-N
XLogP3.48
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135779747
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z)-2-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571742
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
2-(1H-benzimidazol-2-yl)-4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137122983

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile (CID 135556541) is (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile is CC1CCN([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile?
The InChIKey is AGWXURWPBOYPFK-CLBVAXQTSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-7-9-22(10-8-12)13(2)17(23)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12-13,23H,7-10H2,1-2H3,(H,20,21)/b17-14-/t13-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile has a molecular weight of 310.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile is sourced from PubChem (CID 135556541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).