methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate

C11H18N2O3 — CID 131857410

IUPACmethyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate
SMILESCCN1CCN(C(=O)C=CC(=O)OC)CC1
InChIInChI=1S/C11H18N2O3/c1-3-12-6-8-13(9-7-12)10(14)4-5-11(15)16-2/h4-5H,3,6-9H2,1-2H3
InChIKeyFRRLPXPUFWNEOR-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.12
Rot. Bonds3

About methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate

methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate (PubChem CID 131857410) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate
PubChem CID131857410
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate
SMILESCCN1CCN(C(=O)C=CC(=O)OC)CC1
InChIInChI=1S/C11H18N2O3/c1-3-12-6-8-13(9-7-12)10(14)4-5-11(15)16-2/h4-5H,3,6-9H2,1-2H3
InChIKeyFRRLPXPUFWNEOR-UHFFFAOYSA-N
XLogP-0.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851905
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 146076860
[10-(4-ethylpiperazin-1-yl)-10-oxodec-8-enyl] acetate
CID 141279590
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
CID 160615105
CID 160615105
N,4-diethylpiperazine-1-carboxamide
CID 22309084
(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 20795310

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate?
The IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate (CID 131857410) is methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate is CCN1CCN(C(=O)C=CC(=O)OC)CC1.
What is the InChIKey of methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate?
The InChIKey is FRRLPXPUFWNEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-12-6-8-13(9-7-12)10(14)4-5-11(15)16-2/h4-5H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate?
methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate has a molecular weight of 226.28 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 131857410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).