1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one

C17H22N2O4 — CID 94958935

IUPAC1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one
SMILESCN(CCO)Cc1c(O)c(=O)cc(CO)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-18(7-8-20)11-15-17(23)16(22)9-14(12-21)19(15)10-13-5-3-2-4-6-13/h2-6,9,20-21,23H,7-8,10-12H2,1H3
InChIKeyITTWUBDTZNJZJW-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.52
Rot. Bonds7

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

1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one (PubChem CID 94958935) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one
PubChem CID94958935
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one
SMILESCN(CCO)Cc1c(O)c(=O)cc(CO)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-18(7-8-20)11-15-17(23)16(22)9-14(12-21)19(15)10-13-5-3-2-4-6-13/h2-6,9,20-21,23H,7-8,10-12H2,1H3
InChIKeyITTWUBDTZNJZJW-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)-1-propylpyridin-4-one
CID 82217292
3-hydroxy-1-(2-hydroxyethyl)-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one
CID 82217175
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
CID 82217209
2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-methyl-1-prop-2-enylpyridin-4-one
CID 82217575
2-[2-[(dipropylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-4-oxo-1-pyridinyl]acetic acid
CID 94958530
2-[[benzyl(2-hydroxyethyl)amino]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one
CID 82217802
3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methyl-1-propan-2-ylpyridin-4-one
CID 82217447
3-hydroxy-6-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 94959072
2-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
CID 82217173
2-[(dimethylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxy-6-methylpyridin-4-one
CID 82217638
1-butan-2-yl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methylpyridin-4-one
CID 82217132
2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1478122

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one?
The IUPAC name of 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one (CID 94958935) is 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one?
The canonical SMILES for 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one is CN(CCO)Cc1c(O)c(=O)cc(CO)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one?
The InChIKey is ITTWUBDTZNJZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18(7-8-20)11-15-17(23)16(22)9-14(12-21)19(15)10-13-5-3-2-4-6-13/h2-6,9,20-21,23H,7-8,10-12H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one?
1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one has a molecular weight of 318.37 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one is sourced from PubChem (CID 94958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).