2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C13H20N2O4 — CID 574830

IUPAC2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C13H20N2O4/c1-2-14-3-5-15(6-4-14)8-12-13(18)11(17)7-10(9-16)19-12/h7,16,18H,2-6,8-9H2,1H3
InChIKeyAGCXVOZCJYFLJY-UHFFFAOYSA-N
MW268.31 g/mol
LogP-0.02
Rot. Bonds4

About 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 574830) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID574830
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C13H20N2O4/c1-2-14-3-5-15(6-4-14)8-12-13(18)11(17)7-10(9-16)19-12/h7,16,18H,2-6,8-9H2,1H3
InChIKeyAGCXVOZCJYFLJY-UHFFFAOYSA-N
XLogP-0.02
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-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-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 574830) is 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is AGCXVOZCJYFLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-14-3-5-15(6-4-14)8-12-13(18)11(17)7-10(9-16)19-12/h7,16,18H,2-6,8-9H2,1H3.
What are the key properties of 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 268.31 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 574830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).