N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide

C22H26N2O5 — CID 71700457

IUPACN-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)COc2coc(CN3CCCCCC3)cc2=O)cc1
InChIInChI=1S/C22H26N2O5/c1-16(25)23-18-8-6-17(7-9-18)21(27)14-29-22-15-28-19(12-20(22)26)13-24-10-4-2-3-5-11-24/h6-9,12,15H,2-5,10-11,13-14H2,1H3,(H,23,25)
InChIKeyAHKQAYMAZFYXEU-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.24
Rot. Bonds7

About N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide

N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide (PubChem CID 71700457) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
PubChem CID71700457
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)COc2coc(CN3CCCCCC3)cc2=O)cc1
InChIInChI=1S/C22H26N2O5/c1-16(25)23-18-8-6-17(7-9-18)21(27)14-29-22-15-28-19(12-20(22)26)13-24-10-4-2-3-5-11-24/h6-9,12,15H,2-5,10-11,13-14H2,1H3,(H,23,25)
InChIKeyAHKQAYMAZFYXEU-UHFFFAOYSA-N
XLogP3.24
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
CID 71709723
2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy-N-(2-phenylethyl)acetamide
CID 51043639
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 44898221
N-(3-acetylphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51054597
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide
CID 71707658
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-2-(piperidin-1-ylmethyl)pyran-4-one
CID 71703323

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide (CID 71700457) is N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)COc2coc(CN3CCCCCC3)cc2=O)cc1.
What is the InChIKey of N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide?
The InChIKey is AHKQAYMAZFYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16(25)23-18-8-6-17(7-9-18)21(27)14-29-22-15-28-19(12-20(22)26)13-24-10-4-2-3-5-11-24/h6-9,12,15H,2-5,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide?
N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide is sourced from PubChem (CID 71700457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).