4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile

C19H19N3O2 — CID 94757352

IUPAC4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile
SMILESCOc1cccc(OC)c1-c1nc2ccccc2n1CCCC#N
InChIInChI=1S/C19H19N3O2/c1-23-16-10-7-11-17(24-2)18(16)19-21-14-8-3-4-9-15(14)22(19)13-6-5-12-20/h3-4,7-11H,5-6,13H2,1-2H3
InChIKeyRXATVEBGJXYAJG-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.02
Rot. Bonds6

About 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile

4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile (PubChem CID 94757352) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile
PubChem CID94757352
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile
SMILESCOc1cccc(OC)c1-c1nc2ccccc2n1CCCC#N
InChIInChI=1S/C19H19N3O2/c1-23-16-10-7-11-17(24-2)18(16)19-21-14-8-3-4-9-15(14)22(19)13-6-5-12-20/h3-4,7-11H,5-6,13H2,1-2H3
InChIKeyRXATVEBGJXYAJG-UHFFFAOYSA-N
XLogP4.02
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
1-[3-(2-methoxyphenoxy)propyl]-2-phenylbenzimidazole
CID 17000531
4-[2-(2-methoxyphenyl)benzimidazol-1-yl]butan-1-amine
CID 82144688
4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 94757379
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(3-bromophenyl)-1-[3-(2-methoxyphenoxy)propyl]benzimidazole
CID 17001877
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 940002
3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 18163997

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile (CID 94757352) is 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile is COc1cccc(OC)c1-c1nc2ccccc2n1CCCC#N.
What is the InChIKey of 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile?
The InChIKey is RXATVEBGJXYAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-23-16-10-7-11-17(24-2)18(16)19-21-14-8-3-4-9-15(14)22(19)13-6-5-12-20/h3-4,7-11H,5-6,13H2,1-2H3.
What are the key properties of 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile?
4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile has a molecular weight of 321.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 94757352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).