2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

C16H21ClIN3 — CID 66081650

IUPAC2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC1CCCCN1C
InChIInChI=1S/C16H21ClIN3/c1-11(17)16-19-14-9-12(18)6-7-15(14)21(16)10-13-5-3-4-8-20(13)2/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMBWAREGULQOCGX-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.43
Rot. Bonds3

About 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (PubChem CID 66081650) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
PubChem CID66081650
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC1CCCCN1C
InChIInChI=1S/C16H21ClIN3/c1-11(17)16-19-14-9-12(18)6-7-15(14)21(16)10-13-5-3-4-8-20(13)2/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMBWAREGULQOCGX-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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

5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazol-2-amine
CID 66081003
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole
CID 66081833
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (CID 66081650) is 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1CC1CCCCN1C.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The InChIKey is MBWAREGULQOCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-11(17)16-19-14-9-12(18)6-7-15(14)21(16)10-13-5-3-4-8-20(13)2/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole has a molecular weight of 417.72 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 66081650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).