1-imidazol-1-yl-4-phenylbutan-2-one

C13H14N2O — CID 12816466

IUPAC1-imidazol-1-yl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H14N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2
InChIKeyIIHVAAZDEQVTTO-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.09
Rot. Bonds5

About 1-imidazol-1-yl-4-phenylbutan-2-one

1-imidazol-1-yl-4-phenylbutan-2-one (PubChem CID 12816466) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-imidazol-1-yl-4-phenylbutan-2-one
PubChem CID12816466
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-imidazol-1-yl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H14N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2
InChIKeyIIHVAAZDEQVTTO-UHFFFAOYSA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

imidazol-1-ylmethyl 3-phenylpropanoate
CID 14596119
1-imidazol-1-yl-3-phenoxypropan-2-one
CID 135386430
1-(8-phenyloctyl)imidazole
CID 102394184
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
1-[4-(2-imidazol-1-ylethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
CID 18928687
1-imidazol-1-yl-5-phenylpentan-3-ol
CID 21415241
1-imidazol-1-yl-4-phenylbut-3-en-2-one
CID 54468308
2-benzyl-3-imidazol-1-ylpropanoic acid
CID 15018131
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-one?
The IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-one (CID 12816466) is 1-imidazol-1-yl-4-phenylbutan-2-one.
What is the SMILES notation for 1-imidazol-1-yl-4-phenylbutan-2-one?
The canonical SMILES for 1-imidazol-1-yl-4-phenylbutan-2-one is O=C(CCc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-phenylbutan-2-one?
The InChIKey is IIHVAAZDEQVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2.
What are the key properties of 1-imidazol-1-yl-4-phenylbutan-2-one?
1-imidazol-1-yl-4-phenylbutan-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-4-phenylbutan-2-one is sourced from PubChem (CID 12816466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).