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'}

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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
2-ethyl-4-piperazin-1-ylbut-2-enoic acid
CID 77102205
2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77101855
2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
CID 104933613
4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
CID 77101869
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456
(E)-6-(4-methylpiperazin-1-yl)hex-4-en-3-one
CID 129178376
(E)-5-(4-methylpiperazin-1-yl)pent-3-enamide
CID 144930358
4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
CID 104874800
2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
CID 103942814
methyl 2-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-enoate
CID 77100759
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
CID 77101124

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).