4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol

C25H35N3O2 — CID 2766327

IUPAC4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H35N3O2/c29-24-9-7-23(8-10-24)28-18-16-27(17-19-28)21-22-5-11-25(12-6-22)30-20-4-15-26-13-2-1-3-14-26/h5-12,29H,1-4,13-21H2
InChIKeyDQYKELPJRUXTFV-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.97
Rot. Bonds8

About 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol

4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol (PubChem CID 2766327) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol
PubChem CID2766327
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H35N3O2/c29-24-9-7-23(8-10-24)28-18-16-27(17-19-28)21-22-5-11-25(12-6-22)30-20-4-15-26-13-2-1-3-14-26/h5-12,29H,1-4,13-21H2
InChIKeyDQYKELPJRUXTFV-UHFFFAOYSA-N
XLogP3.97
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.97
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 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol (CID 2766327) is 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol?
The InChIKey is DQYKELPJRUXTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c29-24-9-7-23(8-10-24)28-18-16-27(17-19-28)21-22-5-11-25(12-6-22)30-20-4-15-26-13-2-1-3-14-26/h5-12,29H,1-4,13-21H2.
What are the key properties of 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol?
4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol has a molecular weight of 409.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 2766327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).