3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine

C22H35NO — CID 90679826

IUPAC3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine
SMILESCCN1CCCC(COc2ccccc2CCC2CCCCC2)C1
InChIInChI=1S/C22H35NO/c1-2-23-16-8-11-20(17-23)18-24-22-13-7-6-12-21(22)15-14-19-9-4-3-5-10-19/h6-7,12-13,19-20H,2-5,8-11,14-18H2,1H3
InChIKeyXWYXRWUCVPLKTO-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.31
Rot. Bonds7

About 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine

3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine (PubChem CID 90679826) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine.

Molecular Properties

Compound Name3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine
PubChem CID90679826
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine
SMILESCCN1CCCC(COc2ccccc2CCC2CCCCC2)C1
InChIInChI=1S/C22H35NO/c1-2-23-16-8-11-20(17-23)18-24-22-13-7-6-12-21(22)15-14-19-9-4-3-5-10-19/h6-7,12-13,19-20H,2-5,8-11,14-18H2,1H3
InChIKeyXWYXRWUCVPLKTO-UHFFFAOYSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine?
The IUPAC name of 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine (CID 90679826) is 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine.
What is the SMILES notation for 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine?
The canonical SMILES for 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine is CCN1CCCC(COc2ccccc2CCC2CCCCC2)C1.
What is the InChIKey of 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine?
The InChIKey is XWYXRWUCVPLKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-2-23-16-8-11-20(17-23)18-24-22-13-7-6-12-21(22)15-14-19-9-4-3-5-10-19/h6-7,12-13,19-20H,2-5,8-11,14-18H2,1H3.
What are the key properties of 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine?
3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine has a molecular weight of 329.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyclohexylethyl)phenoxy]methyl]-1-ethylpiperidine is sourced from PubChem (CID 90679826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).