2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole

C16H21ClIN3 — CID 83019195

IUPAC2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1N1C(C)CCCC1C
InChIInChI=1S/C16H21ClIN3/c1-10-5-4-6-11(2)20(10)21-15-8-7-13(18)9-14(15)19-16(21)12(3)17/h7-12H,4-6H2,1-3H3
InChIKeyZFAKLRKEELMOCH-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.84
Rot. Bonds2

About 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole

2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole (PubChem CID 83019195) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
PubChem CID83019195
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1N1C(C)CCCC1C
InChIInChI=1S/C16H21ClIN3/c1-10-5-4-6-11(2)20(10)21-15-8-7-13(18)9-14(15)19-16(21)12(3)17/h7-12H,4-6H2,1-3H3
InChIKeyZFAKLRKEELMOCH-UHFFFAOYSA-N
XLogP4.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.84
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-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole
CID 83019067
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
CID 66081871
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole (CID 83019195) is 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1N1C(C)CCCC1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole?
The InChIKey is ZFAKLRKEELMOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-10-5-4-6-11(2)20(10)21-15-8-7-13(18)9-14(15)19-16(21)12(3)17/h7-12H,4-6H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole?
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole has a molecular weight of 417.72 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole is sourced from PubChem (CID 83019195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).