2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine

C14H18ClN3O3 — CID 115322790

IUPAC2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CC3COCCO3)c2n1
InChIInChI=1S/C14H18ClN3O3/c1-19-13-3-2-11-14(17-13)18(12(16-11)4-5-15)8-10-9-20-6-7-21-10/h2-3,10H,4-9H2,1H3
InChIKeyXDSVUPCUUPKLDM-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.64
Rot. Bonds5

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

2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine (PubChem CID 115322790) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
PubChem CID115322790
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CC3COCCO3)c2n1
InChIInChI=1S/C14H18ClN3O3/c1-19-13-3-2-11-14(17-13)18(12(16-11)4-5-15)8-10-9-20-6-7-21-10/h2-3,10H,4-9H2,1H3
InChIKeyXDSVUPCUUPKLDM-UHFFFAOYSA-N
XLogP1.64
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine (CID 115322790) is 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine is COc1ccc2nc(CCCl)n(CC3COCCO3)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine?
The InChIKey is XDSVUPCUUPKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-19-13-3-2-11-14(17-13)18(12(16-11)4-5-15)8-10-9-20-6-7-21-10/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine?
2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine has a molecular weight of 311.77 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine is sourced from PubChem (CID 115322790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).