1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine

C28H36N2O — CID 23150257

IUPAC1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine
SMILESC(#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)CN1CCCCC1
InChIInChI=1S/C28H36N2O/c1-3-18-29(19-4-1)22-7-9-25-10-12-26(13-11-25)27-14-16-28(17-15-27)31-24-8-23-30-20-5-2-6-21-30/h10-17H,1-6,8,18-24H2
InChIKeyAFGAQJQQTWMXNX-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.45
Rot. Bonds7

About 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine

1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine (PubChem CID 23150257) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine
PubChem CID23150257
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine
SMILESC(#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)CN1CCCCC1
InChIInChI=1S/C28H36N2O/c1-3-18-29(19-4-1)22-7-9-25-10-12-26(13-11-25)27-14-16-28(17-15-27)31-24-8-23-30-20-5-2-6-21-30/h10-17H,1-6,8,18-24H2
InChIKeyAFGAQJQQTWMXNX-UHFFFAOYSA-N
XLogP5.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]phenyl]prop-2-ynyl]piperidine?
The IUPAC name of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine (CID 23150257) is 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine.
What is the SMILES notation for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine?
The canonical SMILES for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine is C(#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)CN1CCCCC1.
What is the InChIKey of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine?
The InChIKey is AFGAQJQQTWMXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-3-18-29(19-4-1)22-7-9-25-10-12-26(13-11-25)27-14-16-28(17-15-27)31-24-8-23-30-20-5-2-6-21-30/h10-17H,1-6,8,18-24H2.
What are the key properties of 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine?
1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine has a molecular weight of 416.61 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-ynyl]piperidine is sourced from PubChem (CID 23150257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).