(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride

C10H19ClN2O2 — CID 138617521

IUPAC(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
SMILESCCN1CCN(C/C=C/C(=O)O)CC1.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-2-11-6-8-12(9-7-11)5-3-4-10(13)14;/h3-4H,2,5-9H2,1H3,(H,13,14);1H/b4-3+;
InChIKeyIXPHMWVPFHPOMW-BJILWQEISA-N
MW234.73 g/mol
LogP0.69
Rot. Bonds4

About (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride

(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride (PubChem CID 138617521) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
PubChem CID138617521
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Name(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
SMILESCCN1CCN(C/C=C/C(=O)O)CC1.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-2-11-6-8-12(9-7-11)5-3-4-10(13)14;/h3-4H,2,5-9H2,1H3,(H,13,14);1H/b4-3+;
InChIKeyIXPHMWVPFHPOMW-BJILWQEISA-N
XLogP0.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 50.69
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-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 145196932
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
4-(4-methoxypiperidin-1-yl)but-2-enoic acid
CID 76940476
4-(4-tert-butylpiperidin-1-yl)but-2-enoic acid
CID 76940590
(Z)-but-2-enedioic acid;1-ethylpiperazine
CID 175604137
4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
CID 76997434
(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
CID 146047965
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
CID 62343930
4-(3-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940723

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride (CID 138617521) is (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride is CCN1CCN(C/C=C/C(=O)O)CC1.Cl.
What is the InChIKey of (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride?
The InChIKey is IXPHMWVPFHPOMW-BJILWQEISA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c1-2-11-6-8-12(9-7-11)5-3-4-10(13)14;/h3-4H,2,5-9H2,1H3,(H,13,14);1H/b4-3+;.
What are the key properties of (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride?
(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride has a molecular weight of 234.73 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 138617521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).