ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate

C13H24N2O3 — CID 63897380

IUPACethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCN(CC)C(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-15-7-6-14(9-11(15)3)10-12(16)8-13(17)18-5-2/h11H,4-10H2,1-3H3
InChIKeyZQUBWNUEGLDHHN-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.53
Rot. Bonds6

About ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate

ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate (PubChem CID 63897380) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate
PubChem CID63897380
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCN(CC)C(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-15-7-6-14(9-11(15)3)10-12(16)8-13(17)18-5-2/h11H,4-10H2,1-3H3
InChIKeyZQUBWNUEGLDHHN-UHFFFAOYSA-N
XLogP0.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3R)-4-tert-butyl-3-methylpiperazin-1-yl]acetate
CID 159242052
butyl 2-(4-ethyl-3-methylpiperazin-1-yl)acetate
CID 63609586
1-(4-ethyl-3-methylpiperazin-1-yl)-3,3-dimethylbutan-2-one
CID 63609263
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
CID 114501322
ethyl 2-amino-4-(4-ethyl-3-methylpiperazin-1-yl)butanoate
CID 63635250
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307
1-cyclohexyl-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 104750771
2-(4-ethyl-3-methylpiperazin-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 63611158
2-ethoxy-3-(4-ethyl-3-methylpiperazin-1-yl)propanoic acid
CID 63620539
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
methyl 2-(cyclopropylamino)-3-(4-ethyl-3-methylpiperazin-1-yl)propanoate
CID 63635593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate (CID 63897380) is ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCN(CC)C(C)C1.
What is the InChIKey of ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate?
The InChIKey is ZQUBWNUEGLDHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-15-7-6-14(9-11(15)3)10-12(16)8-13(17)18-5-2/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate?
ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate has a molecular weight of 256.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63897380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).