3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile

C22H18N4 — CID 39157957

IUPAC3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc2nc(-c3cccnc3)n(Cc3cccc(C#N)c3)c2cc1C
InChIInChI=1S/C22H18N4/c1-15-9-20-21(10-16(15)2)26(14-18-6-3-5-17(11-18)12-23)22(25-20)19-7-4-8-24-13-19/h3-11,13H,14H2,1-2H3
InChIKeyGELHNSRUFOSLNQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.64
Rot. Bonds3

About 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile

3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 39157957) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID39157957
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc2nc(-c3cccnc3)n(Cc3cccc(C#N)c3)c2cc1C
InChIInChI=1S/C22H18N4/c1-15-9-20-21(10-16(15)2)26(14-18-6-3-5-17(11-18)12-23)22(25-20)19-7-4-8-24-13-19/h3-11,13H,14H2,1-2H3
InChIKeyGELHNSRUFOSLNQ-UHFFFAOYSA-N
XLogP4.64
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157845
2-[2-(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)ethoxy]ethanamine
CID 94748156
2-(5,6-dimethoxy-2-pyridin-3-ylbenzimidazol-1-yl)acetonitrile
CID 39158040
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014
3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
CID 79273521
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
CID 82359067
3-[(3-fluorophenyl)methyl]-2-pyridin-3-ylimidazo[4,5-b]pyridine
CID 117164729
2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
CID 39157929
2-(2-chloro-3-pyridinyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 1487315

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile (CID 39157957) is 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile is Cc1cc2nc(-c3cccnc3)n(Cc3cccc(C#N)c3)c2cc1C.
What is the InChIKey of 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is GELHNSRUFOSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c1-15-9-20-21(10-16(15)2)26(14-18-6-3-5-17(11-18)12-23)22(25-20)19-7-4-8-24-13-19/h3-11,13H,14H2,1-2H3.
What are the key properties of 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile?
3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 39157957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).