1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one

C16H24N2O3 — CID 79163826

IUPAC1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCCCC2)c(CO)n1
InChIInChI=1S/C16H24N2O3/c1-12-7-8-15(14(11-19)17-12)21-13(2)16(20)18-9-5-3-4-6-10-18/h7-8,13,19H,3-6,9-11H2,1-2H3
InChIKeyWPVSHMDOSAHIJU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.05
Rot. Bonds4

About 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one

1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one (PubChem CID 79163826) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one
PubChem CID79163826
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCCCC2)c(CO)n1
InChIInChI=1S/C16H24N2O3/c1-12-7-8-15(14(11-19)17-12)21-13(2)16(20)18-9-5-3-4-6-10-18/h7-8,13,19H,3-6,9-11H2,1-2H3
InChIKeyWPVSHMDOSAHIJU-UHFFFAOYSA-N
XLogP2.05
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 79169274
2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propanoic acid
CID 79159018
ethyl 2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propanoate
CID 79169271
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-N-propylpropanamide
CID 79157055
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-[2-(aminomethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43268134
(2R)-2-(1-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7640054
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one (CID 79163826) is 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCCCCC2)c(CO)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one?
The InChIKey is WPVSHMDOSAHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-7-8-15(14(11-19)17-12)21-13(2)16(20)18-9-5-3-4-6-10-18/h7-8,13,19H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one?
1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propan-1-one is sourced from PubChem (CID 79163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).