2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile

C15H18ClN3O — CID 104719884

IUPAC2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
SMILESCCCOCCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-2-8-20-9-4-7-19-13-6-3-5-12(11-17)15(13)18-14(19)10-16/h3,5-6H,2,4,7-10H2,1H3
InChIKeyMUKKMARHYVOOMG-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.46
Rot. Bonds7

About 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile (PubChem CID 104719884) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
PubChem CID104719884
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
SMILESCCCOCCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-2-8-20-9-4-7-19-13-6-3-5-12(11-17)15(13)18-14(19)10-16/h3,5-6H,2,4,7-10H2,1H3
InChIKeyMUKKMARHYVOOMG-UHFFFAOYSA-N
XLogP3.46
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-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-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
CID 104719926
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile (CID 104719884) is 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile is CCCOCCCn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile?
The InChIKey is MUKKMARHYVOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-2-8-20-9-4-7-19-13-6-3-5-12(11-17)15(13)18-14(19)10-16/h3,5-6H,2,4,7-10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).