1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one

C14H16N2O — CID 44604204

IUPAC1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one
SMILESCc1nccn1CC(=O)CCc1ccccc1
InChIInChI=1S/C14H16N2O/c1-12-15-9-10-16(12)11-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyYOECKEITDCJYFA-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.39
Rot. Bonds5

About 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one

1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one (PubChem CID 44604204) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one
PubChem CID44604204
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one
SMILESCc1nccn1CC(=O)CCc1ccccc1
InChIInChI=1S/C14H16N2O/c1-12-15-9-10-16(12)11-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyYOECKEITDCJYFA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one (CID 44604204) is 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one is Cc1nccn1CC(=O)CCc1ccccc1.
What is the InChIKey of 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is YOECKEITDCJYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-12-15-9-10-16(12)11-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one?
1-(2-methylimidazol-1-yl)-4-phenylbutan-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 1-(2-methylimidazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 44604204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).