2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole

C16H21ClIN3 — CID 107164719

IUPAC2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
SMILESCN1CCC(C)(Cn2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C16H21ClIN3/c1-16(5-7-20(2)8-6-16)11-21-14-4-3-12(18)9-13(14)19-15(21)10-17/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyUOVUSJSAXBEKCZ-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.11
Rot. Bonds3

About 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole

2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole (PubChem CID 107164719) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
PubChem CID107164719
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
SMILESCN1CCC(C)(Cn2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C16H21ClIN3/c1-16(5-7-20(2)8-6-16)11-21-14-4-3-12(18)9-13(14)19-15(21)10-17/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyUOVUSJSAXBEKCZ-UHFFFAOYSA-N
XLogP4.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.11
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-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole
CID 107164708
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
7-chloro-2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazole
CID 107164720
5-chloro-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazol-2-amine
CID 107164637
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole (CID 107164719) is 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole is CN1CCC(C)(Cn2c(CCl)nc3cc(I)ccc32)CC1.
What is the InChIKey of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole?
The InChIKey is UOVUSJSAXBEKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-16(5-7-20(2)8-6-16)11-21-14-4-3-12(18)9-13(14)19-15(21)10-17/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole?
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole has a molecular weight of 417.72 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole is sourced from PubChem (CID 107164719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).