1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone

C14H16N2O — CID 139467477

IUPAC1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
SMILESCC(=O)c1nc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C14H16N2O/c1-10-14(11(2)17)15-12(3)16(10)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyIBKMYFHDXSNDHZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.75
Rot. Bonds3

About 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone

1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone (PubChem CID 139467477) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
PubChem CID139467477
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
SMILESCC(=O)c1nc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C14H16N2O/c1-10-14(11(2)17)15-12(3)16(10)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyIBKMYFHDXSNDHZ-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone (CID 139467477) is 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone is CC(=O)c1nc(C)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone?
The InChIKey is IBKMYFHDXSNDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-14(11(2)17)15-12(3)16(10)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone?
1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone has a molecular weight of 228.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone is sourced from PubChem (CID 139467477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).