2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide

C14H20N2O4 — CID 71707164

IUPAC2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESNC(=O)COc1coc(CN2CCCCCC2)cc1=O
InChIInChI=1S/C14H20N2O4/c15-14(18)10-20-13-9-19-11(7-12(13)17)8-16-5-3-1-2-4-6-16/h7,9H,1-6,8,10H2,(H2,15,18)
InChIKeyLMCGQGBCVBGWAZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.88
Rot. Bonds5

About 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide

2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide (PubChem CID 71707164) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
PubChem CID71707164
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESNC(=O)COc1coc(CN2CCCCCC2)cc1=O
InChIInChI=1S/C14H20N2O4/c15-14(18)10-20-13-9-19-11(7-12(13)17)8-16-5-3-1-2-4-6-16/h7,9H,1-6,8,10H2,(H2,15,18)
InChIKeyLMCGQGBCVBGWAZ-UHFFFAOYSA-N
XLogP0.88
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide (CID 71707164) is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide is NC(=O)COc1coc(CN2CCCCCC2)cc1=O.
What is the InChIKey of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is LMCGQGBCVBGWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c15-14(18)10-20-13-9-19-11(7-12(13)17)8-16-5-3-1-2-4-6-16/h7,9H,1-6,8,10H2,(H2,15,18).
What are the key properties of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide?
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 280.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 71707164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).