3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one

C12H20N2O4 — CID 82217175

IUPAC3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN(C)CCO)n1CCO
InChIInChI=1S/C12H20N2O4/c1-9-7-11(17)12(18)10(14(9)4-6-16)8-13(2)3-5-15/h7,15-16,18H,3-6,8H2,1-2H3
InChIKeyVQCNWJBJVDZFJQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.72
Rot. Bonds6

About 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one

3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one (PubChem CID 82217175) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one
PubChem CID82217175
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN(C)CCO)n1CCO
InChIInChI=1S/C12H20N2O4/c1-9-7-11(17)12(18)10(14(9)4-6-16)8-13(2)3-5-15/h7,15-16,18H,3-6,8H2,1-2H3
InChIKeyVQCNWJBJVDZFJQ-UHFFFAOYSA-N
XLogP-0.72
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one?
The IUPAC name of 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one (CID 82217175) is 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one.
What is the SMILES notation for 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one?
The canonical SMILES for 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one is Cc1cc(=O)c(O)c(CN(C)CCO)n1CCO.
What is the InChIKey of 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one?
The InChIKey is VQCNWJBJVDZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9-7-11(17)12(18)10(14(9)4-6-16)8-13(2)3-5-15/h7,15-16,18H,3-6,8H2,1-2H3.
What are the key properties of 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one?
3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one has a molecular weight of 256.30 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one is sourced from PubChem (CID 82217175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).