5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one

C17H23NO3 — CID 581676

IUPAC5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one
SMILESO=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2
InChIKeyAPZYKUZPJCQGPP-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one

5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one (PubChem CID 581676) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one
PubChem CID581676
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one
SMILESO=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2
InChIKeyAPZYKUZPJCQGPP-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one (CID 581676) is 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one is O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one?
The InChIKey is APZYKUZPJCQGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one?
5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one has a molecular weight of 289.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 581676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).