1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole

C15H20ClIN2O — CID 66082050

IUPAC1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESCCCCOCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H20ClIN2O/c1-2-3-9-20-10-8-19-14-5-4-12(17)11-13(14)18-15(19)6-7-16/h4-5,11H,2-3,6-10H2,1H3
InChIKeyWJVUYHJOOGTYBE-UHFFFAOYSA-N
MW406.70 g/mol
LogP4.24
Rot. Bonds8

About 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole

1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole (PubChem CID 66082050) has the molecular formula C15H20ClIN2O and a molecular weight of 406.70 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
PubChem CID66082050
Molecular FormulaC15H20ClIN2O
Molecular Weight406.70 g/mol
Exact Mass406.03
IUPAC Name1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESCCCCOCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H20ClIN2O/c1-2-3-9-20-10-8-19-14-5-4-12(17)11-13(14)18-15(19)6-7-16/h4-5,11H,2-3,6-10H2,1H3
InChIKeyWJVUYHJOOGTYBE-UHFFFAOYSA-N
XLogP4.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 54.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole (CID 66082050) is 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole is CCCCOCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The InChIKey is WJVUYHJOOGTYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClIN2O/c1-2-3-9-20-10-8-19-14-5-4-12(17)11-13(14)18-15(19)6-7-16/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole has a molecular weight of 406.70 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66082050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).