2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile

C13H15N3O — CID 113444267

IUPAC2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCOCCCc1nc2ccc(C#N)cc2n1C
InChIInChI=1S/C13H15N3O/c1-16-12-8-10(9-14)5-6-11(12)15-13(16)4-3-7-17-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNFKCQMRHGFJSJU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.02
Rot. Bonds4

About 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile

2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile (PubChem CID 113444267) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
PubChem CID113444267
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCOCCCc1nc2ccc(C#N)cc2n1C
InChIInChI=1S/C13H15N3O/c1-16-12-8-10(9-14)5-6-11(12)15-13(16)4-3-7-17-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNFKCQMRHGFJSJU-UHFFFAOYSA-N
XLogP2.02
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
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
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-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
CID 3160820
1-methyl-2-[2-(methylamino)ethyl]benzimidazole-5-carbonitrile
CID 84621917

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile (CID 113444267) is 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile is COCCCc1nc2ccc(C#N)cc2n1C.
What is the InChIKey of 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile?
The InChIKey is NFKCQMRHGFJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-12-8-10(9-14)5-6-11(12)15-13(16)4-3-7-17-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile?
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 113444267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).