1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine

C28H40N2O2 — CID 11949667

IUPAC1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C28H40N2O2/c1-3-17-29(18-4-1)21-7-23-31-27-13-9-25(10-14-27)26-11-15-28(16-12-26)32-24-8-22-30-19-5-2-6-20-30/h9-16H,1-8,17-24H2
InChIKeyBJFLXZBZOOYWHR-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.86
Rot. Bonds11

About 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine

1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine (PubChem CID 11949667) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
PubChem CID11949667
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C28H40N2O2/c1-3-17-29(18-4-1)21-7-23-31-27-13-9-25(10-14-27)26-11-15-28(16-12-26)32-24-8-22-30-19-5-2-6-20-30/h9-16H,1-8,17-24H2
InChIKeyBJFLXZBZOOYWHR-UHFFFAOYSA-N
XLogP5.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine (CID 11949667) is 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine is c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine?
The InChIKey is BJFLXZBZOOYWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-3-17-29(18-4-1)21-7-23-31-27-13-9-25(10-14-27)26-11-15-28(16-12-26)32-24-8-22-30-19-5-2-6-20-30/h9-16H,1-8,17-24H2.
What are the key properties of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine?
1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine has a molecular weight of 436.64 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 11949667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).