ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate

C10H16N2O2 — CID 54409386

IUPACethyl 3-(4,5-dimethylimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1cnc(C)c1C
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-6-12-7-11-8(2)9(12)3/h7H,4-6H2,1-3H3
InChIKeyCLFRQYUNFMKACY-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.45
Rot. Bonds4

About ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate

ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate (PubChem CID 54409386) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dimethylimidazol-1-yl)propanoate
PubChem CID54409386
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 3-(4,5-dimethylimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1cnc(C)c1C
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-6-12-7-11-8(2)9(12)3/h7H,4-6H2,1-3H3
InChIKeyCLFRQYUNFMKACY-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-Dicyanoimidazol-1-yl)ethyl acetate
CID 10965611
1-Ethyl-2,3,4,5-tetramethylimidazolium acetate
CID 129822491
1-Ethyl-3,4,5-trimethylimidazol-3-ium;hydrogen carbonate
CID 139176858
3-(4,5-Dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63074786
2-[(4,5-Dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996311
Ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate
CID 81297761
4,5-Dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
CID 115626400
Methyl 3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 144028878
3-(4,5-dimethyl-1H-imidazol-1-yl)-2,2-difluoropropanoic acid
CID 165464039
Methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate
CID 112594951
3-(4,5-dimethylimidazol-1-yl)-N,N-dipropylpropanamide
CID 19964982
Propyl 3-(4,5-dimethylimidazol-1-yl)propanoate
CID 19975451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate (CID 54409386) is ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate is CCOC(=O)CCn1cnc(C)c1C.
What is the InChIKey of ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate?
The InChIKey is CLFRQYUNFMKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-14-10(13)5-6-12-7-11-8(2)9(12)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate?
ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dimethylimidazol-1-yl)propanoate is sourced from PubChem (CID 54409386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).