(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one

C12H20N2O2 — CID 13405157

IUPAC(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H20N2O2/c1-2-3-4-5-12(16)14-8-6-13(7-9-14)10-11-15/h2-5,15H,6-11H2,1H3/b3-2+,5-4+
InChIKeyCLHVWZBHGNSJMP-MQQKCMAXSA-N
MW224.30 g/mol
LogP0.26
Rot. Bonds4

About (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 13405157) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID13405157
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H20N2O2/c1-2-3-4-5-12(16)14-8-6-13(7-9-14)10-11-15/h2-5,15H,6-11H2,1H3/b3-2+,5-4+
InChIKeyCLHVWZBHGNSJMP-MQQKCMAXSA-N
XLogP0.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.26
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 (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one (CID 13405157) is (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCN(CCO)CC1.
What is the InChIKey of (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is CLHVWZBHGNSJMP-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-4-5-12(16)14-8-6-13(7-9-14)10-11-15/h2-5,15H,6-11H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 13405157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).