1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one

C13H21NO3 — CID 113341478

IUPAC1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(OCCO)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-13(16)14-8-6-12(7-9-14)17-11-10-15/h2-5,12,15H,6-11H2,1H3
InChIKeyYETLQJYAZLFMFN-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.12
Rot. Bonds5

About 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one

1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 113341478) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one
PubChem CID113341478
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(OCCO)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-13(16)14-8-6-12(7-9-14)17-11-10-15/h2-5,12,15H,6-11H2,1H3
InChIKeyYETLQJYAZLFMFN-UHFFFAOYSA-N
XLogP1.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-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

Related Compounds

(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 82695812
(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 60957495
[4-(2-hydroxyethoxy)piperidin-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 82691361
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528
1-(4-methoxypiperidin-1-yl)but-2-en-1-one
CID 112723226
4-hydroxy-1-[4-(2-hydroxyethoxy)piperidin-1-yl]butan-1-one
CID 82693325
(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 81469862
(2S)-2-amino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(methylamino)propan-1-one
CID 82696316
4-hydroxy-1-[4-(2-hydroxyethoxy)piperidin-1-yl]pentan-1-one
CID 82693542
tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
CID 72686712
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one (CID 113341478) is 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCC(OCCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is YETLQJYAZLFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-4-5-13(16)14-8-6-12(7-9-14)17-11-10-15/h2-5,12,15H,6-11H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one?
1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 239.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 113341478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).