1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine

C17H21NO2 — CID 5370189

IUPAC1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine
SMILESC(/C=C/c1ccc2c(c1)OCO2)=C\CN1CCCCC1
InChIInChI=1S/C17H21NO2/c1(4-10-18-11-5-2-6-12-18)3-7-15-8-9-16-17(13-15)20-14-19-16/h1,3-4,7-9,13H,2,5-6,10-12,14H2/b4-1+,7-3+
InChIKeyWSPMSRHCKZFXOA-YYPVUZKKSA-N
MW271.36 g/mol
LogP3.47
Rot. Bonds4

About 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine

1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine (PubChem CID 5370189) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine.

Molecular Properties

Compound Name1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine
PubChem CID5370189
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine
SMILESC(/C=C/c1ccc2c(c1)OCO2)=C\CN1CCCCC1
InChIInChI=1S/C17H21NO2/c1(4-10-18-11-5-2-6-12-18)3-7-15-8-9-16-17(13-15)20-14-19-16/h1,3-4,7-9,13H,2,5-6,10-12,14H2/b4-1+,7-3+
InChIKeyWSPMSRHCKZFXOA-YYPVUZKKSA-N
XLogP3.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine?
The IUPAC name of 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine (CID 5370189) is 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine.
What is the SMILES notation for 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine?
The canonical SMILES for 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine is C(/C=C/c1ccc2c(c1)OCO2)=C\CN1CCCCC1.
What is the InChIKey of 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine?
The InChIKey is WSPMSRHCKZFXOA-YYPVUZKKSA-N. The full InChI is InChI=1S/C17H21NO2/c1(4-10-18-11-5-2-6-12-18)3-7-15-8-9-16-17(13-15)20-14-19-16/h1,3-4,7-9,13H,2,5-6,10-12,14H2/b4-1+,7-3+.
What are the key properties of 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine?
1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine has a molecular weight of 271.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienyl]piperidine is sourced from PubChem (CID 5370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).