2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

C17H22N2O4 — CID 94957791

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyCJHALTRCONKMFW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds6

About 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (PubChem CID 94957791) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
PubChem CID94957791
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyCJHALTRCONKMFW-UHFFFAOYSA-N
XLogP1.06
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-methylpyridin-4-one
CID 404687
4-hydroxy-1-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-2-one
CID 164640009
3-Amino-1-(2-hydroxyethyl)-5-(4-hydroxyphenyl)-6-methylpyridin-2-one
CID 20255033
3-Hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]pyridin-4-one
CID 21474436
3-Hydroxy-1-(2-hydroxy-ethyl)-2-[hydroxy-(2-hydroxy-phenyl)-methyl]-1H-pyridin-4-one
CID 21474443
1-(2-Dimethylamino-ethyl)-3-hydroxy-2-(hydroxy-phenyl-methyl)-1H-pyridin-4-one
CID 21474470
3-Hydroxy-1-(2-hydroxyethyl)-2-[(2-hydroxyphenyl)methyl]pyridin-4-one
CID 70002006
3-[[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 135213776
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 135213784
4-Acetyl-1-ethyl-6-hydroxy-2-(4-hydroxyphenyl)pyrrolo[2,1,5-cd]indolizine
CID 136124254
3-Hydroxy-1-(2-hydroxyethyl)-2-[(4-hydroxyphenyl)methyl]pyridin-4-one
CID 140976769
1-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-4-hydroxy-2-[(2E,4E)-5-hydroxyhexa-2,4-dien-3-yl]-3-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 143667433

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (CID 94957791) is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is CN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The InChIKey is CJHALTRCONKMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one has a molecular weight of 318.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is sourced from PubChem (CID 94957791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).