4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile

C20H20ClN3 — CID 14953117

IUPAC4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile
SMILESCC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3/c1-20(2,11-12-22)13-19-23-17-5-3-4-6-18(17)24(19)14-15-7-9-16(21)10-8-15/h3-10H,11,13-14H2,1-2H3
InChIKeySTYCGLYGLVCTNG-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.22
Rot. Bonds5

About 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile

4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile (PubChem CID 14953117) has the molecular formula C20H20ClN3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile
PubChem CID14953117
Molecular FormulaC20H20ClN3
Molecular Weight337.85 g/mol
Exact Mass337.13
IUPAC Name4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile
SMILESCC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3/c1-20(2,11-12-22)13-19-23-17-5-3-4-6-18(17)24(19)14-15-7-9-16(21)10-8-15/h3-10H,11,13-14H2,1-2H3
InChIKeySTYCGLYGLVCTNG-UHFFFAOYSA-N
XLogP5.22
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
1-[(4-chlorophenyl)methyl]-N-ethylbenzimidazol-2-amine
CID 82359547
3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid
CID 14953080
3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 3155712
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
1-[(4-tert-butylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878938
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
4-[[2-(2-phenylethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39148178
1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
CID 14953040

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile (CID 14953117) is 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile is CC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile?
The InChIKey is STYCGLYGLVCTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3/c1-20(2,11-12-22)13-19-23-17-5-3-4-6-18(17)24(19)14-15-7-9-16(21)10-8-15/h3-10H,11,13-14H2,1-2H3.
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile?
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile has a molecular weight of 337.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 14953117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).