2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine

C16H22ClN3 — CID 81135772

IUPAC2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3CCCC3(C)C)c2n1
InChIInChI=1S/C16H22ClN3/c1-11-6-7-12-15(18-11)20(14(19-12)8-10-17)13-5-4-9-16(13,2)3/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyPNNCNIKICUTYLJ-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.27
Rot. Bonds3

About 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine

2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 81135772) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
PubChem CID81135772
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3CCCC3(C)C)c2n1
InChIInChI=1S/C16H22ClN3/c1-11-6-7-12-15(18-11)20(14(19-12)8-10-17)13-5-4-9-16(13,2)3/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyPNNCNIKICUTYLJ-UHFFFAOYSA-N
XLogP4.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)imidazo[4,5-b]pyridine
CID 79870709
2-(2-chloroethyl)-3-cycloheptyl-5-methylimidazo[4,5-b]pyridine
CID 81135670
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-6-fluorobenzimidazole
CID 79870114
2-(2-chloroethyl)-3-(2-methoxycyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81136396
2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 81135416
2-(chloromethyl)-5-methyl-3-(2,2,3,3-tetramethylcyclopropyl)imidazo[4,5-b]pyridine
CID 81135976
2-(2-chloroethyl)-1-(2,2-dimethylcyclohexyl)imidazo[4,5-c]pyridine
CID 79871479
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449
4-chloro-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole
CID 104838457
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)-7-methylbenzimidazole
CID 115553702
2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
CID 106216975

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine (CID 81135772) is 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(C3CCCC3(C)C)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine?
The InChIKey is PNNCNIKICUTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11-6-7-12-15(18-11)20(14(19-12)8-10-17)13-5-4-9-16(13,2)3/h6-7,13H,4-5,8-10H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine?
2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 291.83 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 81135772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).