5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C17H19NO3 — CID 4840

IUPAC5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyMXXWOMGUGJBKIW-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.00
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 4840) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID4840
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyMXXWOMGUGJBKIW-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Piperine
CID 638024
Piperyline
CID 636537
Pipernonaline
CID 9974595
Chavicine
CID 1548912
Dehydropipernonaline
CID 6439947
Piperoleine B
CID 21580213
Pipercide
CID 5372162
Piperlonguminine
CID 5320621
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
Piperanine
CID 5320618
Piperettine
CID 10244953
Retrofractamide A
CID 11012859

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 4840) is 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one is O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is MXXWOMGUGJBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 285.34 g/mol, XLogP of 3.00, 3 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-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 4840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).