4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

C14H14Cl2N4 — CID 104838123

IUPAC4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H14Cl2N4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyVPKBJLCUIDYORM-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.25
Rot. Bonds4

About 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (PubChem CID 104838123) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
PubChem CID104838123
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H14Cl2N4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyVPKBJLCUIDYORM-UHFFFAOYSA-N
XLogP3.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.25
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)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994
5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (CID 104838123) is 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is Cn1ccnc1Cn1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The InChIKey is VPKBJLCUIDYORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole has a molecular weight of 309.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is sourced from PubChem (CID 104838123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).