6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole

C14H14Cl2N4 — CID 115471182

IUPAC6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESClCCc1nc2ccc(Cl)cc2n1CCn1ccnc1
InChIInChI=1S/C14H14Cl2N4/c15-4-3-14-18-12-2-1-11(16)9-13(12)20(14)8-7-19-6-5-17-10-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyVVVHJFYIRLZCBR-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.37
Rot. Bonds5

About 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole

6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 115471182) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID115471182
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESClCCc1nc2ccc(Cl)cc2n1CCn1ccnc1
InChIInChI=1S/C14H14Cl2N4/c15-4-3-14-18-12-2-1-11(16)9-13(12)20(14)8-7-19-6-5-17-10-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyVVVHJFYIRLZCBR-UHFFFAOYSA-N
XLogP3.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.37
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

5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 66086160
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115509278
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 55139198
6-chloro-2-(2-chloroethyl)-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 115471213
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 79301903
2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533886
6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 115471520
5-chloro-2-(2-chloroethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 60902566

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole (CID 115471182) is 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole is ClCCc1nc2ccc(Cl)cc2n1CCn1ccnc1.
What is the InChIKey of 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is VVVHJFYIRLZCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c15-4-3-14-18-12-2-1-11(16)9-13(12)20(14)8-7-19-6-5-17-10-19/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 309.20 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 115471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).