(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one

C15H17NO3 — CID 122378248

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-6,9-10H,1-3,7-8,11H2/b9-6+
InChIKeyQAOUGWQYENXEIU-RMKNXTFCSA-N
MW259.31 g/mol
LogP2.60
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one (PubChem CID 122378248) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
PubChem CID122378248
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-6,9-10H,1-3,7-8,11H2/b9-6+
InChIKeyQAOUGWQYENXEIU-RMKNXTFCSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one (CID 122378248) is (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/N1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one?
The InChIKey is QAOUGWQYENXEIU-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-6,9-10H,1-3,7-8,11H2/b9-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one has a molecular weight of 259.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 122378248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).