3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile

C17H15N3O — CID 104712639

IUPAC3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
SMILESCn1c(CCOc2ccccc2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H15N3O/c1-20-16-11-13(12-18)7-8-15(16)19-17(20)9-10-21-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyWRIUTSOQNYGSFK-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.07
Rot. Bonds4

About 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile

3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile (PubChem CID 104712639) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
PubChem CID104712639
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
SMILESCn1c(CCOc2ccccc2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H15N3O/c1-20-16-11-13(12-18)7-8-15(16)19-17(20)9-10-21-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyWRIUTSOQNYGSFK-UHFFFAOYSA-N
XLogP3.07
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712752
1,6-dimethyl-2-(2-pyridin-2-yloxyethyl)benzimidazole
CID 166647824
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile (CID 104712639) is 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile is Cn1c(CCOc2ccccc2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile?
The InChIKey is WRIUTSOQNYGSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-20-16-11-13(12-18)7-8-15(16)19-17(20)9-10-21-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile?
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104712639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).