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

C17H22N2O3 — CID 82217101

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN(C)C)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-10-16(21)17(22)15(11-18(2)3)19(12)9-8-13-4-6-14(20)7-5-13/h4-7,10,20,22H,8-9,11H2,1-3H3
InChIKeyHLWHDPQCSAKRPG-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.87
Rot. Bonds5

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

2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one (PubChem CID 82217101) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one
PubChem CID82217101
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN(C)C)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-10-16(21)17(22)15(11-18(2)3)19(12)9-8-13-4-6-14(20)7-5-13/h4-7,10,20,22H,8-9,11H2,1-3H3
InChIKeyHLWHDPQCSAKRPG-UHFFFAOYSA-N
XLogP1.87
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one (CID 82217101) is 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one is Cc1cc(=O)c(O)c(CN(C)C)n1CCc1ccc(O)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one?
The InChIKey is HLWHDPQCSAKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-10-16(21)17(22)15(11-18(2)3)19(12)9-8-13-4-6-14(20)7-5-13/h4-7,10,20,22H,8-9,11H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one?
2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one has a molecular weight of 302.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-4-one is sourced from PubChem (CID 82217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).