2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid

C11H20N2O2 — CID 77102081

IUPAC2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-3-10(11(14)15)4-5-13-8-6-12(2)7-9-13/h4H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyWQMXCJWEABYAPI-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.65
Rot. Bonds4

About 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid

2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid (PubChem CID 77102081) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
PubChem CID77102081
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-3-10(11(14)15)4-5-13-8-6-12(2)7-9-13/h4H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyWQMXCJWEABYAPI-UHFFFAOYSA-N
XLogP0.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-(4-methylpiperazin-1-yl)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 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid (CID 77102081) is 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid is CCC(=CCN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is WQMXCJWEABYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-10(11(14)15)4-5-13-8-6-12(2)7-9-13/h4H,3,5-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).