2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile

C21H23N3 — CID 39157900

IUPAC2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
SMILESCc1cc2nc(CC(C)C)n(Cc3ccccc3C#N)c2cc1C
InChIInChI=1S/C21H23N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-8-6-5-7-17(18)12-22/h5-8,10-11,14H,9,13H2,1-4H3
InChIKeyXOMUJJPCVICTSC-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.77
Rot. Bonds4

About 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile

2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 39157900) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
PubChem CID39157900
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
SMILESCc1cc2nc(CC(C)C)n(Cc3ccccc3C#N)c2cc1C
InChIInChI=1S/C21H23N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-8-6-5-7-17(18)12-22/h5-8,10-11,14H,9,13H2,1-4H3
InChIKeyXOMUJJPCVICTSC-UHFFFAOYSA-N
XLogP4.77
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine
CID 94756838
2-[(2-amino-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
CID 82359162
3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157845
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39157838
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040568
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148235
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole
CID 134084026
N-(2-cyanophenyl)-2-[2-(2-methylpropyl)benzimidazol-1-yl]acetamide
CID 39148117

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile (CID 39157900) is 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile is Cc1cc2nc(CC(C)C)n(Cc3ccccc3C#N)c2cc1C.
What is the InChIKey of 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is XOMUJJPCVICTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-8-6-5-7-17(18)12-22/h5-8,10-11,14H,9,13H2,1-4H3.
What are the key properties of 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile?
2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 39157900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).