4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid

C11H20N2O2 — CID 77000705

IUPAC4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
SMILESCCN1CCN(CC=CC(=O)O)CC1C
InChIInChI=1S/C11H20N2O2/c1-3-13-8-7-12(9-10(13)2)6-4-5-11(14)15/h4-5,10H,3,6-9H2,1-2H3,(H,14,15)
InChIKeyKVGBMKABGHXFEK-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.65
Rot. Bonds4

About 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid

4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid (PubChem CID 77000705) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
PubChem CID77000705
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
SMILESCCN1CCN(CC=CC(=O)O)CC1C
InChIInChI=1S/C11H20N2O2/c1-3-13-8-7-12(9-10(13)2)6-4-5-11(14)15/h4-5,10H,3,6-9H2,1-2H3,(H,14,15)
InChIKeyKVGBMKABGHXFEK-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid (CID 77000705) is 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid is CCN1CCN(CC=CC(=O)O)CC1C.
What is the InChIKey of 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is KVGBMKABGHXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-13-8-7-12(9-10(13)2)6-4-5-11(14)15/h4-5,10H,3,6-9H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid?
4-(4-ethyl-3-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 4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77000705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).