2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one

C16H28N2O3 — CID 82217717

IUPAC2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one
SMILESCCN(CC)Cc1c(O)c(=O)cc(C)n1CCCCCO
InChIInChI=1S/C16H28N2O3/c1-4-17(5-2)12-14-16(21)15(20)11-13(3)18(14)9-7-6-8-10-19/h11,19,21H,4-10,12H2,1-3H3
InChIKeyBOVQGKURGINQJW-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.87
Rot. Bonds9

About 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one

2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one (PubChem CID 82217717) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one
PubChem CID82217717
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one
SMILESCCN(CC)Cc1c(O)c(=O)cc(C)n1CCCCCO
InChIInChI=1S/C16H28N2O3/c1-4-17(5-2)12-14-16(21)15(20)11-13(3)18(14)9-7-6-8-10-19/h11,19,21H,4-10,12H2,1-3H3
InChIKeyBOVQGKURGINQJW-UHFFFAOYSA-N
XLogP1.87
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one?
The IUPAC name of 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one (CID 82217717) is 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one?
The canonical SMILES for 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one is CCN(CC)Cc1c(O)c(=O)cc(C)n1CCCCCO.
What is the InChIKey of 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one?
The InChIKey is BOVQGKURGINQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-17(5-2)12-14-16(21)15(20)11-13(3)18(14)9-7-6-8-10-19/h11,19,21H,4-10,12H2,1-3H3.
What are the key properties of 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one?
2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one has a molecular weight of 296.41 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3-hydroxy-1-(5-hydroxypentyl)-6-methylpyridin-4-one is sourced from PubChem (CID 82217717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).