3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile

C19H19N3O2 — CID 94748439

IUPAC3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
SMILESCOc1cc2nc(-c3ccccc3C)n(CCC#N)c2cc1OC
InChIInChI=1S/C19H19N3O2/c1-13-7-4-5-8-14(13)19-21-15-11-17(23-2)18(24-3)12-16(15)22(19)10-6-9-20/h4-5,7-8,11-12H,6,10H2,1-3H3
InChIKeyORLSQGWVOWOZSU-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.94
Rot. Bonds5

About 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile

3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile (PubChem CID 94748439) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
PubChem CID94748439
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
SMILESCOc1cc2nc(-c3ccccc3C)n(CCC#N)c2cc1OC
InChIInChI=1S/C19H19N3O2/c1-13-7-4-5-8-14(13)19-21-15-11-17(23-2)18(24-3)12-16(15)22(19)10-6-9-20/h4-5,7-8,11-12H,6,10H2,1-3H3
InChIKeyORLSQGWVOWOZSU-UHFFFAOYSA-N
XLogP3.94
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile (CID 94748439) is 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile is COc1cc2nc(-c3ccccc3C)n(CCC#N)c2cc1OC.
What is the InChIKey of 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile?
The InChIKey is ORLSQGWVOWOZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-7-4-5-8-14(13)19-21-15-11-17(23-2)18(24-3)12-16(15)22(19)10-6-9-20/h4-5,7-8,11-12H,6,10H2,1-3H3.
What are the key properties of 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile?
3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile has a molecular weight of 321.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 94748439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).