3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile

C18H17N3O — CID 112824317

IUPAC3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
SMILESCc1cc2ncn(CCOc3cccc(C#N)c3)c2cc1C
InChIInChI=1S/C18H17N3O/c1-13-8-17-18(9-14(13)2)21(12-20-17)6-7-22-16-5-3-4-15(10-16)11-19/h3-5,8-10,12H,6-7H2,1-2H3
InChIKeyUPWIBCIRJFRSJB-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.60
Rot. Bonds4

About 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile

3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile (PubChem CID 112824317) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
PubChem CID112824317
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
SMILESCc1cc2ncn(CCOc3cccc(C#N)c3)c2cc1C
InChIInChI=1S/C18H17N3O/c1-13-8-17-18(9-14(13)2)21(12-20-17)6-7-22-16-5-3-4-15(10-16)11-19/h3-5,8-10,12H,6-7H2,1-2H3
InChIKeyUPWIBCIRJFRSJB-UHFFFAOYSA-N
XLogP3.60
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 962401
[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
CID 2977494
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 2231812
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995047
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile (CID 112824317) is 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile is Cc1cc2ncn(CCOc3cccc(C#N)c3)c2cc1C.
What is the InChIKey of 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile?
The InChIKey is UPWIBCIRJFRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-8-17-18(9-14(13)2)21(12-20-17)6-7-22-16-5-3-4-15(10-16)11-19/h3-5,8-10,12H,6-7H2,1-2H3.
What are the key properties of 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile?
3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 112824317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).