3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one

C12H20N2O2 — CID 116710314

IUPAC3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
SMILESCCOC(C)(C)C(=O)Cc1nccn1CC
InChIInChI=1S/C12H20N2O2/c1-5-14-8-7-13-11(14)9-10(15)12(3,4)16-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeySABNCIUBXBEKSP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.83
Rot. Bonds6

About 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one

3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one (PubChem CID 116710314) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
PubChem CID116710314
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
SMILESCCOC(C)(C)C(=O)Cc1nccn1CC
InChIInChI=1S/C12H20N2O2/c1-5-14-8-7-13-11(14)9-10(15)12(3,4)16-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeySABNCIUBXBEKSP-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-(1-ethylimidazol-2-yl)-2-methylpropan-1-one
CID 116710204
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
1-(1-ethylimidazol-2-yl)-3,4-dimethylpentan-2-one
CID 115783502
2-ethoxy-2-methyl-1-(1-propylimidazol-2-yl)propan-1-one
CID 116710268
1-(1-ethylimidazol-2-yl)-4-methoxybutan-2-one
CID 79743912
1-(1-ethylimidazol-2-yl)-3-(methylamino)butan-2-one
CID 116564884
1-(4-tert-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744289
ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate
CID 83043651
1-cyclopropyl-3-(1-ethylimidazol-2-yl)-1-hydroxypropan-2-one
CID 103455919
1-(1-ethylimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588500
1-(1-aminocyclobutyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 116598354
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one?
The IUPAC name of 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one (CID 116710314) is 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one is CCOC(C)(C)C(=O)Cc1nccn1CC.
What is the InChIKey of 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one?
The InChIKey is SABNCIUBXBEKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-14-8-7-13-11(14)9-10(15)12(3,4)16-6-2/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one?
3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 116710314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).