2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole

C15H19ClIN3 — CID 114505099

IUPAC2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
SMILESCC1CN(C)CCC1n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H19ClIN3/c1-10-9-19(2)6-5-13(10)20-14-4-3-11(17)7-12(14)18-15(20)8-16/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyRVEOHHQSWTWGMC-UHFFFAOYSA-N
MW403.70 g/mol
LogP3.89
Rot. Bonds2

About 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole (PubChem CID 114505099) has the molecular formula C15H19ClIN3 and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
PubChem CID114505099
Molecular FormulaC15H19ClIN3
Molecular Weight403.70 g/mol
Exact Mass403.03
IUPAC Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
SMILESCC1CN(C)CCC1n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H19ClIN3/c1-10-9-19(2)6-5-13(10)20-14-4-3-11(17)7-12(14)18-15(20)8-16/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyRVEOHHQSWTWGMC-UHFFFAOYSA-N
XLogP3.89
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
CID 114505115
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
CID 66082440
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 66080087
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
CID 114505858
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(chloromethyl)-1-(2,4-dimethylcyclohexyl)-5-fluorobenzimidazole
CID 63997551

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole (CID 114505099) is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole is CC1CN(C)CCC1n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole?
The InChIKey is RVEOHHQSWTWGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClIN3/c1-10-9-19(2)6-5-13(10)20-14-4-3-11(17)7-12(14)18-15(20)8-16/h3-4,7,10,13H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole?
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole has a molecular weight of 403.70 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole is sourced from PubChem (CID 114505099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).