1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol

C26H35NO4 — CID 22127008

IUPAC1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol
SMILESOC1CN(Cc2ccccc2)CCC1c1cccc(OCCCOC2CCCCO2)c1
InChIInChI=1S/C26H35NO4/c28-25-20-27(19-21-8-2-1-3-9-21)14-13-24(25)22-10-6-11-23(18-22)29-16-7-17-31-26-12-4-5-15-30-26/h1-3,6,8-11,18,24-26,28H,4-5,7,12-17,19-20H2
InChIKeyIUUFZGDBMMRDKB-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.35
Rot. Bonds9

About 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol

1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol (PubChem CID 22127008) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol
PubChem CID22127008
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol
SMILESOC1CN(Cc2ccccc2)CCC1c1cccc(OCCCOC2CCCCO2)c1
InChIInChI=1S/C26H35NO4/c28-25-20-27(19-21-8-2-1-3-9-21)14-13-24(25)22-10-6-11-23(18-22)29-16-7-17-31-26-12-4-5-15-30-26/h1-3,6,8-11,18,24-26,28H,4-5,7,12-17,19-20H2
InChIKeyIUUFZGDBMMRDKB-UHFFFAOYSA-N
XLogP4.35
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol?
The IUPAC name of 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol (CID 22127008) is 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol.
What is the SMILES notation for 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol?
The canonical SMILES for 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol is OC1CN(Cc2ccccc2)CCC1c1cccc(OCCCOC2CCCCO2)c1.
What is the InChIKey of 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol?
The InChIKey is IUUFZGDBMMRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c28-25-20-27(19-21-8-2-1-3-9-21)14-13-24(25)22-10-6-11-23(18-22)29-16-7-17-31-26-12-4-5-15-30-26/h1-3,6,8-11,18,24-26,28H,4-5,7,12-17,19-20H2.
What are the key properties of 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol?
1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol has a molecular weight of 425.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-[3-(oxan-2-yloxy)propoxy]phenyl]piperidin-3-ol is sourced from PubChem (CID 22127008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).