1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione

C14H20N2O2 — CID 167296107

IUPAC1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1cncn1C(C)C)C(=O)C1CCC1
InChIInChI=1S/C14H20N2O2/c1-9(2)16-8-15-7-12(16)14(18)10(3)13(17)11-5-4-6-11/h7-11H,4-6H2,1-3H3
InChIKeyMHGDONMCTYPNOZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.65
Rot. Bonds5

About 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione

1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione (PubChem CID 167296107) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione
PubChem CID167296107
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1cncn1C(C)C)C(=O)C1CCC1
InChIInChI=1S/C14H20N2O2/c1-9(2)16-8-15-7-12(16)14(18)10(3)13(17)11-5-4-6-11/h7-11H,4-6H2,1-3H3
InChIKeyMHGDONMCTYPNOZ-UHFFFAOYSA-N
XLogP2.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Bulbimidazole C
CID 156011654
Bulbimidazole A
CID 156011696
Strepimidazole D
CID 156580782
Strepimidazole A
CID 156580783
Strepimidazole C
CID 156580784
1-(1H-imidazol-5-yl)-8-methyldecan-1-one
CID 169492699
1-(1,2-Dimethylimidazol-4-yl)-4,4-dimethylpentan-1-one
CID 15882308
4,4-Difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione
CID 170954353
4-(2,3-Dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile
CID 135059417
(8R)-1-(1H-imidazol-5-yl)-8-methyldecan-1-one
CID 178338645
4,4,4-trifluoro-1-(1-methyl-1H-imidazol-4-yl)butane-1,3-dione
CID 107972691
1-[1-(2-Aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
CID 114225610

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione (CID 167296107) is 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione is CC(C(=O)c1cncn1C(C)C)C(=O)C1CCC1.
What is the InChIKey of 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione?
The InChIKey is MHGDONMCTYPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)16-8-15-7-12(16)14(18)10(3)13(17)11-5-4-6-11/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione?
1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione has a molecular weight of 248.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 167296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).