1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride

C28H39ClN2O3 — CID 90678275

IUPAC1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride
SMILESCl.c1cc2oc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H38N2O3.ClH/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30;/h9-12,21-22H,1-8,13-20H2;1H
InChIKeyCTSYAFOCDLHEOK-UHFFFAOYSA-N
MW487.08 g/mol
LogP6.52
Rot. Bonds10

About 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride

1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride (PubChem CID 90678275) has the molecular formula C28H39ClN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride
PubChem CID90678275
Molecular FormulaC28H39ClN2O3
Molecular Weight487.08 g/mol
Exact Mass486.26
IUPAC Name1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride
SMILESCl.c1cc2oc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H38N2O3.ClH/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30;/h9-12,21-22H,1-8,13-20H2;1H
InChIKeyCTSYAFOCDLHEOK-UHFFFAOYSA-N
XLogP6.52
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 56.52
H-Bond Donors ≤ 50
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-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride?
The IUPAC name of 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride (CID 90678275) is 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride?
The canonical SMILES for 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride is Cl.c1cc2oc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1.
What is the InChIKey of 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride?
The InChIKey is CTSYAFOCDLHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3.ClH/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30;/h9-12,21-22H,1-8,13-20H2;1H.
What are the key properties of 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride?
1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride has a molecular weight of 487.08 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(3-piperidin-1-ylpropoxy)dibenzofuran-2-yl]oxypropyl]piperidine;hydrochloride is sourced from PubChem (CID 90678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).