1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile

C14H17N3O — CID 65035097

IUPAC1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
SMILESCCCOCCc1nc2cc(C#N)ccc2n1C
InChIInChI=1S/C14H17N3O/c1-3-7-18-8-6-14-16-12-9-11(10-15)4-5-13(12)17(14)2/h4-5,9H,3,6-8H2,1-2H3
InChIKeyGSBKTFVMYWKAJS-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.41
Rot. Bonds5

About 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile

1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile (PubChem CID 65035097) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
PubChem CID65035097
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
SMILESCCCOCCc1nc2cc(C#N)ccc2n1C
InChIInChI=1S/C14H17N3O/c1-3-7-18-8-6-14-16-12-9-11(10-15)4-5-13(12)17(14)2/h4-5,9H,3,6-8H2,1-2H3
InChIKeyGSBKTFVMYWKAJS-UHFFFAOYSA-N
XLogP2.41
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(2-propoxyethyl)benzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile (CID 65035097) is 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile is CCCOCCc1nc2cc(C#N)ccc2n1C.
What is the InChIKey of 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile?
The InChIKey is GSBKTFVMYWKAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-7-18-8-6-14-16-12-9-11(10-15)4-5-13(12)17(14)2/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile?
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65035097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).