1-(4-butoxybutyl)piperidin-4-one

C26H50N2O4 — CID 70278532

IUPAC1-(4-butoxybutyl)piperidin-4-one
SMILESCCCCOCCCCN1CCC(=O)CC1.CCCCOCCCCN1CCC(=O)CC1
InChIInChI=1S/2C13H25NO2/c2*1-2-3-11-16-12-5-4-8-14-9-6-13(15)7-10-14/h2*2-12H2,1H3
InChIKeyAOCXKUAOUDVFKQ-UHFFFAOYSA-N
MW454.70 g/mol
LogP4.50
Rot. Bonds16

About 1-(4-butoxybutyl)piperidin-4-one

1-(4-butoxybutyl)piperidin-4-one (PubChem CID 70278532) has the molecular formula C26H50N2O4 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-(4-butoxybutyl)piperidin-4-one.

Molecular Properties

Compound Name1-(4-butoxybutyl)piperidin-4-one
PubChem CID70278532
Molecular FormulaC26H50N2O4
Molecular Weight454.70 g/mol
Exact Mass454.38
IUPAC Name1-(4-butoxybutyl)piperidin-4-one
SMILESCCCCOCCCCN1CCC(=O)CC1.CCCCOCCCCN1CCC(=O)CC1
InChIInChI=1S/2C13H25NO2/c2*1-2-3-11-16-12-5-4-8-14-9-6-13(15)7-10-14/h2*2-12H2,1H3
InChIKeyAOCXKUAOUDVFKQ-UHFFFAOYSA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butoxybutyl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxybutyl)piperidin-4-one?
The IUPAC name of 1-(4-butoxybutyl)piperidin-4-one (CID 70278532) is 1-(4-butoxybutyl)piperidin-4-one.
What is the SMILES notation for 1-(4-butoxybutyl)piperidin-4-one?
The canonical SMILES for 1-(4-butoxybutyl)piperidin-4-one is CCCCOCCCCN1CCC(=O)CC1.CCCCOCCCCN1CCC(=O)CC1.
What is the InChIKey of 1-(4-butoxybutyl)piperidin-4-one?
The InChIKey is AOCXKUAOUDVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25NO2/c2*1-2-3-11-16-12-5-4-8-14-9-6-13(15)7-10-14/h2*2-12H2,1H3.
What are the key properties of 1-(4-butoxybutyl)piperidin-4-one?
1-(4-butoxybutyl)piperidin-4-one has a molecular weight of 454.70 g/mol, XLogP of 4.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxybutyl)piperidin-4-one is sourced from PubChem (CID 70278532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).