3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

C21H27N3O4 — CID 55885835

IUPAC3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCC(c3nc(C)no3)C2)cc1OCC
InChIInChI=1S/C21H27N3O4/c1-4-26-18-10-8-16(13-19(18)27-5-2)9-11-20(25)24-12-6-7-17(14-24)21-22-15(3)23-28-21/h8-11,13,17H,4-7,12,14H2,1-3H3
InChIKeyVJIVXWVINHSPAT-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.59
Rot. Bonds7

About 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55885835) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID55885835
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCC(c3nc(C)no3)C2)cc1OCC
InChIInChI=1S/C21H27N3O4/c1-4-26-18-10-8-16(13-19(18)27-5-2)9-11-20(25)24-12-6-7-17(14-24)21-22-15(3)23-28-21/h8-11,13,17H,4-7,12,14H2,1-3H3
InChIKeyVJIVXWVINHSPAT-UHFFFAOYSA-N
XLogP3.59
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-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 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 55885835) is 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCCC(c3nc(C)no3)C2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VJIVXWVINHSPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-26-18-10-8-16(13-19(18)27-5-2)9-11-20(25)24-12-6-7-17(14-24)21-22-15(3)23-28-21/h8-11,13,17H,4-7,12,14H2,1-3H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 385.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55885835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).