4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one

C14H16N2O — CID 20518887

IUPAC4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CC(=O)CCn1ccnc1
InChIInChI=1S/C14H16N2O/c1-12-4-2-3-5-13(12)10-14(17)6-8-16-9-7-15-11-16/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyUXEURBTUWYDYEJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.39
Rot. Bonds5

About 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one

4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one (PubChem CID 20518887) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one
PubChem CID20518887
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CC(=O)CCn1ccnc1
InChIInChI=1S/C14H16N2O/c1-12-4-2-3-5-13(12)10-14(17)6-8-16-9-7-15-11-16/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyUXEURBTUWYDYEJ-UHFFFAOYSA-N
XLogP2.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
4-imidazol-1-yl-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 67780593
N-(2,3-dimethylphenyl)-3-imidazol-1-ylpropanamide
CID 46339273
1-[2-(hydroxymethyl)-2-[(2-methylphenyl)methyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132764590
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine
CID 97228959
benzoic acid;1-propylimidazole
CID 173073057
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
CID 60830430
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
3-imidazol-1-ylpropanoyl chloride
CID 19872160

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one?
The IUPAC name of 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one (CID 20518887) is 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one.
What is the SMILES notation for 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one?
The canonical SMILES for 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one is Cc1ccccc1CC(=O)CCn1ccnc1.
What is the InChIKey of 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one?
The InChIKey is UXEURBTUWYDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-12-4-2-3-5-13(12)10-14(17)6-8-16-9-7-15-11-16/h2-5,7,9,11H,6,8,10H2,1H3.
What are the key properties of 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one?
4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one has a molecular weight of 228.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one is sourced from PubChem (CID 20518887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).