2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile

C15H18ClN3O — CID 104763364

IUPAC2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
SMILESCC(C)OCCn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-11(2)20-9-8-19-13-5-3-4-12(10-17)15(13)18-14(19)6-7-16/h3-5,11H,6-9H2,1-2H3
InChIKeyJIYGFESMWHWVMT-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.11
Rot. Bonds6

About 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile (PubChem CID 104763364) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
PubChem CID104763364
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
SMILESCC(C)OCCn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-11(2)20-9-8-19-13-5-3-4-12(10-17)15(13)18-14(19)6-7-16/h3-5,11H,6-9H2,1-2H3
InChIKeyJIYGFESMWHWVMT-UHFFFAOYSA-N
XLogP3.11
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
CID 104719404
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile (CID 104763364) is 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile is CC(C)OCCn1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile?
The InChIKey is JIYGFESMWHWVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11(2)20-9-8-19-13-5-3-4-12(10-17)15(13)18-14(19)6-7-16/h3-5,11H,6-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104763364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).