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

C15H20ClN3O — CID 81136315

IUPAC2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CC3CCCOC3)c2n1
InChIInChI=1S/C15H20ClN3O/c1-10-5-6-13-15(17-10)19(14(18-13)11(2)16)8-12-4-3-7-20-9-12/h5-6,11-12H,3-4,7-9H2,1-2H3
InChIKeyMQXMOKSFBSSVTH-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.47
Rot. Bonds3

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

2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 81136315) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID81136315
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CC3CCCOC3)c2n1
InChIInChI=1S/C15H20ClN3O/c1-10-5-6-13-15(17-10)19(14(18-13)11(2)16)8-12-4-3-7-20-9-12/h5-6,11-12H,3-4,7-9H2,1-2H3
InChIKeyMQXMOKSFBSSVTH-UHFFFAOYSA-N
XLogP3.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine (CID 81136315) is 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(CC3CCCOC3)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is MQXMOKSFBSSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-10-5-6-13-15(17-10)19(14(18-13)11(2)16)8-12-4-3-7-20-9-12/h5-6,11-12H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 293.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81136315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).