2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine

C14H18ClN3O — CID 81135416

IUPAC2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3CCCOC3)c2n1
InChIInChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(17-12)6-7-15)11-3-2-8-19-9-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyPHLYQABBRLKXLZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.87
Rot. Bonds3

About 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine (PubChem CID 81135416) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
PubChem CID81135416
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C3CCCOC3)c2n1
InChIInChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(17-12)6-7-15)11-3-2-8-19-9-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyPHLYQABBRLKXLZ-UHFFFAOYSA-N
XLogP2.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-3-cycloheptyl-5-methylimidazo[4,5-b]pyridine
CID 81135670
2-(2-chloroethyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 79294540
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449
2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136393
2-(2-chloroethyl)-3-(2-methoxycyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81136396
2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81135772
2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80713208
2-(2-chloroethyl)-3-cycloheptyl-5-methoxyimidazo[4,5-b]pyridine
CID 115322701
2-(2-methoxyethyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 117159846
2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
CID 80713679
2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136165
2-(chloromethyl)-3-(4-ethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81136095

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine (CID 81135416) is 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(C3CCCOC3)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine?
The InChIKey is PHLYQABBRLKXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(17-12)6-7-15)11-3-2-8-19-9-11/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine has a molecular weight of 279.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81135416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).