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

C14H18ClN3O3 — CID 115323105

IUPACethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(OC)nc21
InChIInChI=1S/C14H18ClN3O3/c1-3-21-13(19)5-4-8-18-11(9-15)16-10-6-7-12(20-2)17-14(10)18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyMCYDPLXFTXDJCV-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.52
Rot. Bonds7

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

ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate (PubChem CID 115323105) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
PubChem CID115323105
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(OC)nc21
InChIInChI=1S/C14H18ClN3O3/c1-3-21-13(19)5-4-8-18-11(9-15)16-10-6-7-12(20-2)17-14(10)18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyMCYDPLXFTXDJCV-UHFFFAOYSA-N
XLogP2.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
ethyl 4-(2-amino-5-methoxyimidazo[4,5-b]pyridin-3-yl)butanoate
CID 115322446
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]acetamide
CID 115322521
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
2-(chloromethyl)-5-methoxy-3-(4-propan-2-yloxybutyl)imidazo[4,5-b]pyridine
CID 106005161
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
2-(chloromethyl)-5-methoxy-3-(3-pyrrolidin-1-ylpropyl)imidazo[4,5-b]pyridine
CID 115323003
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 115322756
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 115322997
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-[2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 115323009
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate?
The IUPAC name of ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate (CID 115323105) is ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate is CCOC(=O)CCCn1c(CCl)nc2ccc(OC)nc21.
What is the InChIKey of ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate?
The InChIKey is MCYDPLXFTXDJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-3-21-13(19)5-4-8-18-11(9-15)16-10-6-7-12(20-2)17-14(10)18/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate?
ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate has a molecular weight of 311.77 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate is sourced from PubChem (CID 115323105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).