ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate

C14H18ClN3O2 — CID 81135835

IUPACethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C14H18ClN3O2/c1-3-20-13(19)5-4-8-18-12(9-15)17-11-7-6-10(2)16-14(11)18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyYRNXGHRCVRUFNN-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.82
Rot. Bonds6

About ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate

ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate (PubChem CID 81135835) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
PubChem CID81135835
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Nameethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C14H18ClN3O2/c1-3-20-13(19)5-4-8-18-12(9-15)17-11-7-6-10(2)16-14(11)18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyYRNXGHRCVRUFNN-UHFFFAOYSA-N
XLogP2.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
CID 115323105
2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
CID 81136215
2-(chloromethyl)-3-hexyl-5-methylimidazo[4,5-b]pyridine
CID 81135625
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
CID 81136384
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 81136219
2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 114248539
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392
ethyl 4-(2-amino-5-methoxyimidazo[4,5-b]pyridin-3-yl)butanoate
CID 115322446
ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 79293015
2-(chloromethyl)-5-methyl-3-(2-pyrazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 81135677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate?
The IUPAC name of ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate (CID 81135835) is ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate is CCOC(=O)CCCn1c(CCl)nc2ccc(C)nc21.
What is the InChIKey of ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate?
The InChIKey is YRNXGHRCVRUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-3-20-13(19)5-4-8-18-12(9-15)17-11-7-6-10(2)16-14(11)18/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate?
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate has a molecular weight of 295.77 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate is sourced from PubChem (CID 81135835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).