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

C20H21N3 — CID 82150464

IUPAC4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)cc1
InChIInChI=1S/C20H21N3/c1-14-6-8-17(9-7-14)20-22-18-12-15(2)16(3)13-19(18)23(20)11-5-4-10-21/h6-9,12-13H,4-5,11H2,1-3H3
InChIKeyISTOHHWIPQBAKR-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.93
Rot. Bonds4

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

4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile (PubChem CID 82150464) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
PubChem CID82150464
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)cc1
InChIInChI=1S/C20H21N3/c1-14-6-8-17(9-7-14)20-22-18-12-15(2)16(3)13-19(18)23(20)11-5-4-10-21/h6-9,12-13H,4-5,11H2,1-3H3
InChIKeyISTOHHWIPQBAKR-UHFFFAOYSA-N
XLogP4.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.93
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-(4-methylphenyl)benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile (CID 82150464) is 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile is Cc1ccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)cc1.
What is the InChIKey of 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile?
The InChIKey is ISTOHHWIPQBAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-14-6-8-17(9-7-14)20-22-18-12-15(2)16(3)13-19(18)23(20)11-5-4-10-21/h6-9,12-13H,4-5,11H2,1-3H3.
What are the key properties of 4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile?
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile has a molecular weight of 303.41 g/mol, XLogP of 4.93, 4 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-(4-methylphenyl)benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 82150464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).