4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine

C21H35NO — CID 44563684

IUPAC4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine
SMILESCCCCC1CCN(CCCOCCCc2ccccc2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-9-21-13-16-22(17-14-21)15-8-19-23-18-7-12-20-10-5-4-6-11-20/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3
InChIKeyOFZZAFXTRYWAHX-UHFFFAOYSA-N
MW317.52 g/mol
LogP4.93
Rot. Bonds11

About 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine

4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine (PubChem CID 44563684) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine.

Molecular Properties

Compound Name4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine
PubChem CID44563684
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine
SMILESCCCCC1CCN(CCCOCCCc2ccccc2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-9-21-13-16-22(17-14-21)15-8-19-23-18-7-12-20-10-5-4-6-11-20/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3
InChIKeyOFZZAFXTRYWAHX-UHFFFAOYSA-N
XLogP4.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine?
The IUPAC name of 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine (CID 44563684) is 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine.
What is the SMILES notation for 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine?
The canonical SMILES for 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine is CCCCC1CCN(CCCOCCCc2ccccc2)CC1.
What is the InChIKey of 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine?
The InChIKey is OFZZAFXTRYWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-9-21-13-16-22(17-14-21)15-8-19-23-18-7-12-20-10-5-4-6-11-20/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3.
What are the key properties of 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine?
4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine has a molecular weight of 317.52 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine is sourced from PubChem (CID 44563684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).