2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

C19H22N2O4 — CID 11393717

IUPAC2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3oc(C)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C19H22N2O4/c1-13-11-17(23)19(24)18(25-13)12-20-7-9-21(10-8-20)16-5-3-15(4-6-16)14(2)22/h3-6,11,24H,7-10,12H2,1-2H3
InChIKeyUBPHGQZROJZENR-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.18
Rot. Bonds4

About 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 11393717) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID11393717
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3oc(C)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C19H22N2O4/c1-13-11-17(23)19(24)18(25-13)12-20-7-9-21(10-8-20)16-5-3-15(4-6-16)14(2)22/h3-6,11,24H,7-10,12H2,1-2H3
InChIKeyUBPHGQZROJZENR-UHFFFAOYSA-N
XLogP2.18
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 11393717) is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is CC(=O)c1ccc(N2CCN(Cc3oc(C)cc(=O)c3O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is UBPHGQZROJZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-11-17(23)19(24)18(25-13)12-20-7-9-21(10-8-20)16-5-3-15(4-6-16)14(2)22/h3-6,11,24H,7-10,12H2,1-2H3.
What are the key properties of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 342.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 11393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).