(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid

C11H20N2O2 — CID 62344133

IUPAC(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)C1CCNCC1
InChIInChI=1S/C11H20N2O2/c1-2-13(9-3-4-11(14)15)10-5-7-12-8-6-10/h3-4,10,12H,2,5-9H2,1H3,(H,14,15)/b4-3+
InChIKeyAXUCNZQJXAYOAK-ONEGZZNKSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds5

About (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid

(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid (PubChem CID 62344133) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid
PubChem CID62344133
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)C1CCNCC1
InChIInChI=1S/C11H20N2O2/c1-2-13(9-3-4-11(14)15)10-5-7-12-8-6-10/h3-4,10,12H,2,5-9H2,1H3,(H,14,15)/b4-3+
InChIKeyAXUCNZQJXAYOAK-ONEGZZNKSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid 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 (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid (CID 62344133) is (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid is CCN(C/C=C/C(=O)O)C1CCNCC1.
What is the InChIKey of (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is AXUCNZQJXAYOAK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-13(9-3-4-11(14)15)10-5-7-12-8-6-10/h3-4,10,12H,2,5-9H2,1H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid?
(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 62344133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).