1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol

C20H25NO4 — CID 22215143

IUPAC1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol
SMILESOCOCc1cc(C2(O)CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C20H25NO4/c22-15-25-14-17-12-18(6-7-19(17)23)20(24)8-10-21(11-9-20)13-16-4-2-1-3-5-16/h1-7,12,22-24H,8-11,13-15H2
InChIKeyXMXUEAOCKFRLSX-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.34
Rot. Bonds6

About 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol

1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol (PubChem CID 22215143) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol
PubChem CID22215143
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol
SMILESOCOCc1cc(C2(O)CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C20H25NO4/c22-15-25-14-17-12-18(6-7-19(17)23)20(24)8-10-21(11-9-20)13-16-4-2-1-3-5-16/h1-7,12,22-24H,8-11,13-15H2
InChIKeyXMXUEAOCKFRLSX-UHFFFAOYSA-N
XLogP2.34
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol (CID 22215143) is 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol is OCOCc1cc(C2(O)CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol?
The InChIKey is XMXUEAOCKFRLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-15-25-14-17-12-18(6-7-19(17)23)20(24)8-10-21(11-9-20)13-16-4-2-1-3-5-16/h1-7,12,22-24H,8-11,13-15H2.
What are the key properties of 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol?
1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol has a molecular weight of 343.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-hydroxy-3-(hydroxymethoxymethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 22215143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).