5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

C17H22N2O4 — CID 94959517

IUPAC5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(CCO)Cc1cc(=O)c(O)cn1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(8-9-20)11-14-10-16(22)17(23)12-19(14)7-6-13-2-4-15(21)5-3-13/h2-5,10,12,20-21,23H,6-9,11H2,1H3
InChIKeyNBGLWHRMLUALCK-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.93
Rot. Bonds7

About 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (PubChem CID 94959517) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
PubChem CID94959517
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(CCO)Cc1cc(=O)c(O)cn1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(8-9-20)11-14-10-16(22)17(23)12-19(14)7-6-13-2-4-15(21)5-3-13/h2-5,10,12,20-21,23H,6-9,11H2,1H3
InChIKeyNBGLWHRMLUALCK-UHFFFAOYSA-N
XLogP0.93
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The IUPAC name of 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (CID 94959517) is 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.
What is the SMILES notation for 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The canonical SMILES for 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is CN(CCO)Cc1cc(=O)c(O)cn1CCc1ccc(O)cc1.
What is the InChIKey of 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The InChIKey is NBGLWHRMLUALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18(8-9-20)11-14-10-16(22)17(23)12-19(14)7-6-13-2-4-15(21)5-3-13/h2-5,10,12,20-21,23H,6-9,11H2,1H3.
What are the key properties of 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one has a molecular weight of 318.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is sourced from PubChem (CID 94959517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).