ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate

C13H22N2O2 — CID 83043651

IUPACethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate
SMILESCCCC(Cc1nccn1CC)C(=O)OCC
InChIInChI=1S/C13H22N2O2/c1-4-7-11(13(16)17-6-3)10-12-14-8-9-15(12)5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyXLWWOPHYDXWTBI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate

ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate (PubChem CID 83043651) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate
PubChem CID83043651
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate
SMILESCCCC(Cc1nccn1CC)C(=O)OCC
InChIInChI=1S/C13H22N2O2/c1-4-7-11(13(16)17-6-3)10-12-14-8-9-15(12)5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyXLWWOPHYDXWTBI-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-propylimidazol-2-yl)methyl]pentanoic acid
CID 83043652
3-(1-ethylimidazol-2-yl)-2-hydroxypropanoic acid
CID 79744530
(2R)-1-(1-ethylimidazol-2-yl)propan-2-amine
CID 92763393
2-(aminomethyl)-1-(1-ethylimidazol-2-yl)pentan-1-one
CID 116574576
1-(1-ethylimidazol-2-yl)undecan-2-amine
CID 105009322
5-(1-ethylimidazol-2-yl)-4-methylpentan-2-one
CID 79760691
1-(1-ethylimidazol-2-yl)-3-methylpentan-2-ol
CID 79744876
2-[(1-ethylimidazol-2-yl)methylamino]pentanoic acid
CID 62735689
5-ethoxy-1-(1-ethylimidazol-2-yl)pentan-2-ol
CID 105112379
3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
CID 116710314
[1-(1-ethylimidazol-2-yl)-4-propoxybutan-2-yl]hydrazine
CID 105321842
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate?
The IUPAC name of ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate (CID 83043651) is ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate.
What is the SMILES notation for ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate?
The canonical SMILES for ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate is CCCC(Cc1nccn1CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate?
The InChIKey is XLWWOPHYDXWTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-7-11(13(16)17-6-3)10-12-14-8-9-15(12)5-2/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate?
ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate has a molecular weight of 238.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate is sourced from PubChem (CID 83043651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).