(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C18H23NO3 — CID 71550023

IUPAC(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1
InChIInChI=1S/C18H23NO3/c1-21-16-12-15(13-17(14-16)22-2)8-4-5-9-18(20)19-10-6-3-7-11-19/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3/b8-4+,9-5+
InChIKeyOMTFYYZKYCCIAI-KBXRYBNXSA-N
MW301.39 g/mol
LogP3.29
Rot. Bonds5

About (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 71550023) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID71550023
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1
InChIInChI=1S/C18H23NO3/c1-21-16-12-15(13-17(14-16)22-2)8-4-5-9-18(20)19-10-6-3-7-11-19/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3/b8-4+,9-5+
InChIKeyOMTFYYZKYCCIAI-KBXRYBNXSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.29
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)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-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)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 71550023) is (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is COc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1.
What is the InChIKey of (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is OMTFYYZKYCCIAI-KBXRYBNXSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-16-12-15(13-17(14-16)22-2)8-4-5-9-18(20)19-10-6-3-7-11-19/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3/b8-4+,9-5+.
What are the key properties of (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 71550023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).