(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one

C19H23NO3 — CID 10086948

IUPAC(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,5,9-11,14H,3-4,6-8,12-13,15H2/b2-1+,9-5+
InChIKeyFNECAUUPWFQEGF-RPFQBYKKSA-N
MW313.40 g/mol
LogP3.47
Rot. Bonds5

About (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one

(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one (PubChem CID 10086948) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one
PubChem CID10086948
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,5,9-11,14H,3-4,6-8,12-13,15H2/b2-1+,9-5+
InChIKeyFNECAUUPWFQEGF-RPFQBYKKSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.47
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'}

Analyze (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-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 (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one (CID 10086948) is (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one is O=C(/C=C/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one?
The InChIKey is FNECAUUPWFQEGF-RPFQBYKKSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,5,9-11,14H,3-4,6-8,12-13,15H2/b2-1+,9-5+.
What are the key properties of (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one?
(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one is sourced from PubChem (CID 10086948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).