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

C29H42N2O2 — CID 73347592

IUPAC1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1
InChIInChI=1S/C29H42N2O2/c1-3-18-30(19-4-1)22-7-8-24-32-28-14-10-26(11-15-28)27-12-16-29(17-13-27)33-25-9-23-31-20-5-2-6-21-31/h10-17H,1-9,18-25H2
InChIKeyKJOKCCIMCKAQSF-UHFFFAOYSA-N
MW450.67 g/mol
LogP6.25
Rot. Bonds12

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

1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine (PubChem CID 73347592) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine
PubChem CID73347592
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1
InChIInChI=1S/C29H42N2O2/c1-3-18-30(19-4-1)22-7-8-24-32-28-14-10-26(11-15-28)27-12-16-29(17-13-27)33-25-9-23-31-20-5-2-6-21-31/h10-17H,1-9,18-25H2
InChIKeyKJOKCCIMCKAQSF-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
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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1-(3-(4-(1-Piperidinylmethyl)phenoxy)propyl)piperidine
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UK 78282
CID 656768
Coralgil
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4-Benzyl-1-(2-phenoxyethyl)piperidine
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SC 27716
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3-[1'-{4'-(Benzyloxy)-phenyl}]-quinuclidine-2-ene
CID 23653492
1-[2-(2-Benzyl-phenoxy)-ethyl]-piperidine
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1-(3-(4-(2-Fluoroethyl)phenoxy)propyl)piperidine
CID 44592097
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)phenylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 49791889
4-(3-{4-[(R)-Cyclopentyl(Hydroxy)phenylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 49791890

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine (CID 73347592) is 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine is c1cc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1OCCCCN1CCCCC1.
What is the InChIKey of 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine?
The InChIKey is KJOKCCIMCKAQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-3-18-30(19-4-1)22-7-8-24-32-28-14-10-26(11-15-28)27-12-16-29(17-13-27)33-25-9-23-31-20-5-2-6-21-31/h10-17H,1-9,18-25H2.
What are the key properties of 1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine?
1-[3-[4-[4-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine has a molecular weight of 450.67 g/mol, XLogP of 6.25, 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-(4-piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 73347592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).