2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole

C17H16Cl2N2 — CID 115553408

IUPAC2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C17H16Cl2N2/c1-12-4-2-7-15-17(12)21(16(20-15)8-9-18)11-13-5-3-6-14(19)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyBEEIMLNBONOOIN-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.83
Rot. Bonds4

About 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole

2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole (PubChem CID 115553408) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
PubChem CID115553408
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C17H16Cl2N2/c1-12-4-2-7-15-17(12)21(16(20-15)8-9-18)11-13-5-3-6-14(19)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyBEEIMLNBONOOIN-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-7-methylbenzimidazole
CID 106900384
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553755
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole (CID 115553408) is 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The InChIKey is BEEIMLNBONOOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-12-4-2-7-15-17(12)21(16(20-15)8-9-18)11-13-5-3-6-14(19)10-13/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole has a molecular weight of 319.24 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole is sourced from PubChem (CID 115553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).