2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole

C16H23ClN2O2 — CID 83003668

IUPAC2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole
SMILESCOc1cc2nc(CCCl)n(C(C)C(C)C)c2cc1OC
InChIInChI=1S/C16H23ClN2O2/c1-10(2)11(3)19-13-9-15(21-5)14(20-4)8-12(13)18-16(19)6-7-17/h8-11H,6-7H2,1-5H3
InChIKeyJINCZKUKJDZABO-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.05
Rot. Bonds6

About 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole

2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole (PubChem CID 83003668) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole
PubChem CID83003668
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole
SMILESCOc1cc2nc(CCCl)n(C(C)C(C)C)c2cc1OC
InChIInChI=1S/C16H23ClN2O2/c1-10(2)11(3)19-13-9-15(21-5)14(20-4)8-12(13)18-16(19)6-7-17/h8-11H,6-7H2,1-5H3
InChIKeyJINCZKUKJDZABO-UHFFFAOYSA-N
XLogP4.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.05
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-chloro-2-(2-chloroethyl)-1-(3-methylbutan-2-yl)benzimidazole
CID 43666604
2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
CID 83008544
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5,6-dimethoxybenzimidazole
CID 83003902
2-(2-chloroethyl)-5,6-dimethoxy-1-(2-methylcyclopropyl)benzimidazole
CID 83008067
5-bromo-2-(2-chloroethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545579
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
CID 83003880
2-(2-chloroethyl)-6-methyl-3-(3-methylbutan-2-yl)imidazo[4,5-b]pyridine
CID 79300995
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 82024958
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole (CID 83003668) is 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole is COc1cc2nc(CCCl)n(C(C)C(C)C)c2cc1OC.
What is the InChIKey of 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole?
The InChIKey is JINCZKUKJDZABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-10(2)11(3)19-13-9-15(21-5)14(20-4)8-12(13)18-16(19)6-7-17/h8-11H,6-7H2,1-5H3.
What are the key properties of 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole?
2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole has a molecular weight of 310.83 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole is sourced from PubChem (CID 83003668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).