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

C19H24N2O3 — CID 71591126

IUPAC2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCCc1ccccc1N1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C19H24N2O3/c1-3-15-6-4-5-7-16(15)21-10-8-20(9-11-21)13-18-19(23)17(22)12-14(2)24-18/h4-7,12,23H,3,8-11,13H2,1-2H3
InChIKeyNOAYMQZTKVNBPB-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.54
Rot. Bonds4

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

2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 71591126) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID71591126
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCCc1ccccc1N1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C19H24N2O3/c1-3-15-6-4-5-7-16(15)21-10-8-20(9-11-21)13-18-19(23)17(22)12-14(2)24-18/h4-7,12,23H,3,8-11,13H2,1-2H3
InChIKeyNOAYMQZTKVNBPB-UHFFFAOYSA-N
XLogP2.54
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 71591126) is 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is CCc1ccccc1N1CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is NOAYMQZTKVNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-15-6-4-5-7-16(15)21-10-8-20(9-11-21)13-18-19(23)17(22)12-14(2)24-18/h4-7,12,23H,3,8-11,13H2,1-2H3.
What are the key properties of 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 328.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 71591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).