1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone

C21H25NO3 — CID 4307961

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-16-8-6-9-17(2)22(16)21(23)15-24-19-12-7-13-20(14-19)25-18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3
InChIKeySTBJUXCACVGHIK-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.65
Rot. Bonds5

About 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone (PubChem CID 4307961) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone
PubChem CID4307961
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-16-8-6-9-17(2)22(16)21(23)15-24-19-12-7-13-20(14-19)25-18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3
InChIKeySTBJUXCACVGHIK-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone (CID 4307961) is 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone is CC1CCCC(C)N1C(=O)COc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone?
The InChIKey is STBJUXCACVGHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16-8-6-9-17(2)22(16)21(23)15-24-19-12-7-13-20(14-19)25-18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone has a molecular weight of 339.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-phenoxyphenoxy)ethanone is sourced from PubChem (CID 4307961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).