4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole

C16H22Cl2N2O — CID 104837980

IUPAC4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2O/c1-12(2)7-10-21-11-9-20-14-5-3-4-13(18)16(14)19-15(20)6-8-17/h3-5,12H,6-11H2,1-2H3
InChIKeyMAJQJTFBOWVEAC-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.53
Rot. Bonds8

About 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole

4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole (PubChem CID 104837980) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
PubChem CID104837980
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2O/c1-12(2)7-10-21-11-9-20-14-5-3-4-13(18)16(14)19-15(20)6-8-17/h3-5,12H,6-11H2,1-2H3
InChIKeyMAJQJTFBOWVEAC-UHFFFAOYSA-N
XLogP4.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
4-chloro-2-(2-chloroethyl)-1-[(2,2-dimethylcyclopropyl)methyl]benzimidazole
CID 114109116
4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817172
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole (CID 104837980) is 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole is CC(C)CCOCCn1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The InChIKey is MAJQJTFBOWVEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-12(2)7-10-21-11-9-20-14-5-3-4-13(18)16(14)19-15(20)6-8-17/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole has a molecular weight of 329.27 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole is sourced from PubChem (CID 104837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).