2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole

C15H17ClN4 — CID 115553110

IUPAC2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(CCn3ccnc3)c12
InChIInChI=1S/C15H17ClN4/c1-12-3-2-4-13-15(12)20(14(18-13)5-6-16)10-9-19-8-7-17-11-19/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyBHUBDTGOYWKAAK-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.02
Rot. Bonds5

About 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole (PubChem CID 115553110) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
PubChem CID115553110
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(CCn3ccnc3)c12
InChIInChI=1S/C15H17ClN4/c1-12-3-2-4-13-15(12)20(14(18-13)5-6-16)10-9-19-8-7-17-11-19/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyBHUBDTGOYWKAAK-UHFFFAOYSA-N
XLogP3.02
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.02
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-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533886
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole (CID 115553110) is 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(CCn3ccnc3)c12.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole?
The InChIKey is BHUBDTGOYWKAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-12-3-2-4-13-15(12)20(14(18-13)5-6-16)10-9-19-8-7-17-11-19/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole has a molecular weight of 288.78 g/mol, XLogP of 3.02, 5 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-imidazol-1-ylethyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).