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

C29H42N2O2 — CID 15941764

IUPAC1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine
SMILESc1cc(OCCCN2CCCCC2)ccc1Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C29H42N2O2/c1-3-17-30(18-4-1)21-7-23-32-28-13-9-26(10-14-28)25-27-11-15-29(16-12-27)33-24-8-22-31-19-5-2-6-20-31/h9-16H,1-8,17-25H2
InChIKeyDJQPPCKJISCIND-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.79
Rot. Bonds12

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

1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine (PubChem CID 15941764) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine
PubChem CID15941764
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine
SMILESc1cc(OCCCN2CCCCC2)ccc1Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C29H42N2O2/c1-3-17-30(18-4-1)21-7-23-32-28-13-9-26(10-14-28)25-27-11-15-29(16-12-27)33-24-8-22-31-19-5-2-6-20-31/h9-16H,1-8,17-25H2
InChIKeyDJQPPCKJISCIND-UHFFFAOYSA-N
XLogP5.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.79
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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Related Compounds

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CID 108092
(+)-Femoxetine
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1-(3-(4-(1-Piperidinylmethyl)phenoxy)propyl)piperidine
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Benproperine
CID 2326
Fomocaine
CID 71693
UK 78282
CID 656768
Coralgil
CID 66143
Amotriphene
CID 11283
Pyrrolidino-benzylphenoxyethanamine
CID 164472
4-Benzyl-1-(2-phenoxyethyl)piperidine
CID 1328600
Ucl-2138
CID 2994072
3-[1'-{4'-(Benzyloxy)-phenyl}]-quinuclidine-2-ene
CID 23653492

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine (CID 15941764) is 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine is c1cc(OCCCN2CCCCC2)ccc1Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine?
The InChIKey is DJQPPCKJISCIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-3-17-30(18-4-1)21-7-23-32-28-13-9-26(10-14-28)25-27-11-15-29(16-12-27)33-24-8-22-31-19-5-2-6-20-31/h9-16H,1-8,17-25H2.
What are the key properties of 1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine?
1-[3-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine has a molecular weight of 450.67 g/mol, XLogP of 5.79, 12 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]methyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 15941764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).