1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one

C14H16N2O — CID 79737632

IUPAC1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Cc2nccn2C)cc1
InChIInChI=1S/C14H16N2O/c1-3-13(17)12-6-4-11(5-7-12)10-14-15-8-9-16(14)2/h4-9H,3,10H2,1-2H3
InChIKeyBGDJFQJDAWUWIT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.60
Rot. Bonds4

About 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one

1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one (PubChem CID 79737632) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
PubChem CID79737632
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Cc2nccn2C)cc1
InChIInChI=1S/C14H16N2O/c1-3-13(17)12-6-4-11(5-7-12)10-14-15-8-9-16(14)2/h4-9H,3,10H2,1-2H3
InChIKeyBGDJFQJDAWUWIT-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
CID 117458507
3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117402110
1-[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-2-[4-[(dipropylamino)methyl]phenyl]ethanone
CID 58154929
2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 12049984
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
2-(1-methylimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115580311
1-[4-[(1-ethylimidazol-2-yl)methoxy]phenyl]propan-1-one
CID 62406936
4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 102851668
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
1-(5-bromofuran-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one (CID 79737632) is 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one is CCC(=O)c1ccc(Cc2nccn2C)cc1.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one?
The InChIKey is BGDJFQJDAWUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-13(17)12-6-4-11(5-7-12)10-14-15-8-9-16(14)2/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one?
1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one is sourced from PubChem (CID 79737632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).