3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one

C14H20N2O3 — CID 82064555

IUPAC3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3/c1-11-14(12(17)6-7-15-11)19-10-13(18)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3,(H,15,17)
InChIKeyVEVFBJDLUGHGPB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.46
Rot. Bonds3

About 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one

3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one (PubChem CID 82064555) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
PubChem CID82064555
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O3/c1-11-14(12(17)6-7-15-11)19-10-13(18)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3,(H,15,17)
InChIKeyVEVFBJDLUGHGPB-UHFFFAOYSA-N
XLogP1.46
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one (CID 82064555) is 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one is Cc1[nH]ccc(=O)c1OCC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one?
The InChIKey is VEVFBJDLUGHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-14(12(17)6-7-15-11)19-10-13(18)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3,(H,15,17).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one?
3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one has a molecular weight of 264.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 82064555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).