5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol

C22H29NO2 — CID 54754926

IUPAC5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
SMILESCOc1ccc(CCCc2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C22H29NO2/c1-25-21-12-9-18(10-13-21)6-5-7-19-8-11-20(22(24)16-19)17-23-14-3-2-4-15-23/h8-13,16,24H,2-7,14-15,17H2,1H3
InChIKeyOHJYGQQDOIHZOF-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.56
Rot. Bonds7

About 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol

5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol (PubChem CID 54754926) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
PubChem CID54754926
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
SMILESCOc1ccc(CCCc2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C22H29NO2/c1-25-21-12-9-18(10-13-21)6-5-7-19-8-11-20(22(24)16-19)17-23-14-3-2-4-15-23/h8-13,16,24H,2-7,14-15,17H2,1H3
InChIKeyOHJYGQQDOIHZOF-UHFFFAOYSA-N
XLogP4.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol (CID 54754926) is 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol is COc1ccc(CCCc2ccc(CN3CCCCC3)c(O)c2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol?
The InChIKey is OHJYGQQDOIHZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-25-21-12-9-18(10-13-21)6-5-7-19-8-11-20(22(24)16-19)17-23-14-3-2-4-15-23/h8-13,16,24H,2-7,14-15,17H2,1H3.
What are the key properties of 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol?
5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol has a molecular weight of 339.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 54754926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).