2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile

C14H16ClN3O — CID 104719349

IUPAC2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
SMILESCOCCCn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3O/c1-19-9-3-8-18-12-5-2-4-11(10-16)14(12)17-13(18)6-7-15/h2,4-5H,3,6-9H2,1H3
InChIKeyCFBZPNDFSAJRDV-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.73
Rot. Bonds6

About 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile (PubChem CID 104719349) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
PubChem CID104719349
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
SMILESCOCCCn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3O/c1-19-9-3-8-18-12-5-2-4-11(10-16)14(12)17-13(18)6-7-15/h2,4-5H,3,6-9H2,1H3
InChIKeyCFBZPNDFSAJRDV-UHFFFAOYSA-N
XLogP2.73
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.73
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'}

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Related Compounds

2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
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-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile (CID 104719349) is 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile is COCCCn1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile?
The InChIKey is CFBZPNDFSAJRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-19-9-3-8-18-12-5-2-4-11(10-16)14(12)17-13(18)6-7-15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile has a molecular weight of 277.75 g/mol, XLogP of 2.73, 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-(3-methoxypropyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).