4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile

C22H23N3 — CID 82150474

IUPAC4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
SMILESCc1ccc(/C=C/c2nc3cc(C)c(C)cc3n2CCCC#N)cc1
InChIInChI=1S/C22H23N3/c1-16-6-8-19(9-7-16)10-11-22-24-20-14-17(2)18(3)15-21(20)25(22)13-5-4-12-23/h6-11,14-15H,4-5,13H2,1-3H3/b11-10+
InChIKeyJPPYOMWGBKIIPZ-ZHACJKMWSA-N
MW329.45 g/mol
LogP5.44
Rot. Bonds5

About 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile

4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile (PubChem CID 82150474) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
PubChem CID82150474
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
SMILESCc1ccc(/C=C/c2nc3cc(C)c(C)cc3n2CCCC#N)cc1
InChIInChI=1S/C22H23N3/c1-16-6-8-19(9-7-16)10-11-22-24-20-14-17(2)18(3)15-21(20)25(22)13-5-4-12-23/h6-11,14-15H,4-5,13H2,1-3H3/b11-10+
InChIKeyJPPYOMWGBKIIPZ-ZHACJKMWSA-N
XLogP5.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile (CID 82150474) is 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile is Cc1ccc(/C=C/c2nc3cc(C)c(C)cc3n2CCCC#N)cc1.
What is the InChIKey of 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is JPPYOMWGBKIIPZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23N3/c1-16-6-8-19(9-7-16)10-11-22-24-20-14-17(2)18(3)15-21(20)25(22)13-5-4-12-23/h6-11,14-15H,4-5,13H2,1-3H3/b11-10+.
What are the key properties of 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile?
4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 329.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 82150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).