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

C14H22N2O4 — CID 71590995

IUPAC3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
SMILESCOCCN1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H22N2O4/c1-11-9-12(17)14(18)13(20-11)10-16-5-3-15(4-6-16)7-8-19-2/h9,18H,3-8,10H2,1-2H3
InChIKeyDNNCQALTGCPNLS-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.42
Rot. Bonds5

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

3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one (PubChem CID 71590995) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
PubChem CID71590995
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
SMILESCOCCN1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H22N2O4/c1-11-9-12(17)14(18)13(20-11)10-16-5-3-15(4-6-16)7-8-19-2/h9,18H,3-8,10H2,1-2H3
InChIKeyDNNCQALTGCPNLS-UHFFFAOYSA-N
XLogP0.42
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one (CID 71590995) is 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one is COCCN1CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The InChIKey is DNNCQALTGCPNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11-9-12(17)14(18)13(20-11)10-16-5-3-15(4-6-16)7-8-19-2/h9,18H,3-8,10H2,1-2H3.
What are the key properties of 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one has a molecular weight of 282.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one is sourced from PubChem (CID 71590995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).