2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one

C16H28N2O3 — CID 82217113

IUPAC2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one
SMILESCCCCN(C)Cc1c(O)c(=O)cc(C)n1CCCOC
InChIInChI=1S/C16H28N2O3/c1-5-6-8-17(3)12-14-16(20)15(19)11-13(2)18(14)9-7-10-21-4/h11,20H,5-10,12H2,1-4H3
InChIKeyQOYSCHORTIOLLK-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.13
Rot. Bonds9

About 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one

2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one (PubChem CID 82217113) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one.

Molecular Properties

Compound Name2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one
PubChem CID82217113
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one
SMILESCCCCN(C)Cc1c(O)c(=O)cc(C)n1CCCOC
InChIInChI=1S/C16H28N2O3/c1-5-6-8-17(3)12-14-16(20)15(19)11-13(2)18(14)9-7-10-21-4/h11,20H,5-10,12H2,1-4H3
InChIKeyQOYSCHORTIOLLK-UHFFFAOYSA-N
XLogP2.13
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one?
The IUPAC name of 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one (CID 82217113) is 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one.
What is the SMILES notation for 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one?
The canonical SMILES for 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one is CCCCN(C)Cc1c(O)c(=O)cc(C)n1CCCOC.
What is the InChIKey of 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one?
The InChIKey is QOYSCHORTIOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-6-8-17(3)12-14-16(20)15(19)11-13(2)18(14)9-7-10-21-4/h11,20H,5-10,12H2,1-4H3.
What are the key properties of 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one?
2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one has a molecular weight of 296.41 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(methyl)amino]methyl]-3-hydroxy-1-(3-methoxypropyl)-6-methylpyridin-4-one is sourced from PubChem (CID 82217113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).