2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine

C14H18ClN3O — CID 79295118

IUPAC2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1CC1CCOCC1
InChIInChI=1S/C14H18ClN3O/c1-10(15)13-17-12-3-2-6-16-14(12)18(13)9-11-4-7-19-8-5-11/h2-3,6,10-11H,4-5,7-9H2,1H3
InChIKeyKXOWFPNYJRVJOO-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.16
Rot. Bonds3

About 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 79295118) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID79295118
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1CC1CCOCC1
InChIInChI=1S/C14H18ClN3O/c1-10(15)13-17-12-3-2-6-16-14(12)18(13)9-11-4-7-19-8-5-11/h2-3,6,10-11H,4-5,7-9H2,1H3
InChIKeyKXOWFPNYJRVJOO-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-methylpropyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117165662
2-(1-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79294151
2-(1-chloroethyl)-7-methyl-3-(oxolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 79293889
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]morpholine
CID 83018013
3-(oxan-4-ylmethyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161542
2-(1-chloroethyl)-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79295037
2-(1-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
CID 79294964
2-(oxan-4-yl)-3-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117160721
3-(oxolan-3-ylmethyl)-2-pyridin-2-ylimidazo[4,5-b]pyridine
CID 117164786
2-(1-methylpyrrolidin-3-yl)-3-(oxolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117160142
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine (CID 79295118) is 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine is CC(Cl)c1nc2cccnc2n1CC1CCOCC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is KXOWFPNYJRVJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(15)13-17-12-3-2-6-16-14(12)18(13)9-11-4-7-19-8-5-11/h2-3,6,10-11H,4-5,7-9H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 279.77 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79295118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).