1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine

C27H38N2O2 — CID 73346060

IUPAC1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H38N2O2/c1-3-16-28(17-4-1)20-7-22-30-26-12-8-24(9-13-26)25-10-14-27(15-11-25)31-23-21-29-18-5-2-6-19-29/h8-15H,1-7,16-23H2
InChIKeyVALHVXDJMNJPGN-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.47
Rot. Bonds10

About 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine

1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine (PubChem CID 73346060) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
PubChem CID73346060
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H38N2O2/c1-3-16-28(17-4-1)20-7-22-30-26-12-8-24(9-13-26)25-10-14-27(15-11-25)31-23-21-29-18-5-2-6-19-29/h8-15H,1-7,16-23H2
InChIKeyVALHVXDJMNJPGN-UHFFFAOYSA-N
XLogP5.47
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.47
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-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine (CID 73346060) is 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine is c1cc(-c2ccc(OCCN3CCCCC3)cc2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine?
The InChIKey is VALHVXDJMNJPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-3-16-28(17-4-1)20-7-22-30-26-12-8-24(9-13-26)25-10-14-27(15-11-25)31-23-21-29-18-5-2-6-19-29/h8-15H,1-7,16-23H2.
What are the key properties of 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine?
1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine has a molecular weight of 422.61 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(2-piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 73346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).