ethyl 4-(2-methylimidazol-1-yl)butanoate

C10H16N2O2 — CID 3066545

IUPACethyl 4-(2-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ccnc1C
InChIInChI=1S/C10H16N2O2/c1-3-14-10(13)5-4-7-12-8-6-11-9(12)2/h6,8H,3-5,7H2,1-2H3
InChIKeyWBOLHIIQVPGIJV-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.53
Rot. Bonds5

About ethyl 4-(2-methylimidazol-1-yl)butanoate

ethyl 4-(2-methylimidazol-1-yl)butanoate (PubChem CID 3066545) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 4-(2-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylimidazol-1-yl)butanoate
PubChem CID3066545
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 4-(2-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ccnc1C
InChIInChI=1S/C10H16N2O2/c1-3-14-10(13)5-4-7-12-8-6-11-9(12)2/h6,8H,3-5,7H2,1-2H3
InChIKeyWBOLHIIQVPGIJV-UHFFFAOYSA-N
XLogP1.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19965025
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
phenyl 7-(2-methylimidazol-1-yl)heptanoate
CID 67587513
ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
CID 58803600
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
2-methyl-1-octylimidazole;hydrate
CID 174602652
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate
CID 166831543
ethyl 5-[2-(morpholin-4-ylmethyl)imidazol-1-yl]pentanoate
CID 167876752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-methylimidazol-1-yl)butanoate (CID 3066545) is ethyl 4-(2-methylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-methylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-methylimidazol-1-yl)butanoate is CCOC(=O)CCCn1ccnc1C.
What is the InChIKey of ethyl 4-(2-methylimidazol-1-yl)butanoate?
The InChIKey is WBOLHIIQVPGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-14-10(13)5-4-7-12-8-6-11-9(12)2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-(2-methylimidazol-1-yl)butanoate?
ethyl 4-(2-methylimidazol-1-yl)butanoate has a molecular weight of 196.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 3066545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).