ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate

C10H19N3O3 — CID 110465405

IUPACethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1CCN(C)CC1
InChIInChI=1S/C10H19N3O3/c1-3-16-10(15)8-9(14)11-13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14)
InChIKeyHYZQCFVJOUBGJA-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.78
Rot. Bonds4

About ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate

ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate (PubChem CID 110465405) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate
PubChem CID110465405
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nameethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1CCN(C)CC1
InChIInChI=1S/C10H19N3O3/c1-3-16-10(15)8-9(14)11-13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14)
InChIKeyHYZQCFVJOUBGJA-UHFFFAOYSA-N
XLogP-0.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate (CID 110465405) is ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)NN1CCN(C)CC1.
What is the InChIKey of ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate?
The InChIKey is HYZQCFVJOUBGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-3-16-10(15)8-9(14)11-13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14).
What are the key properties of ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate?
ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate has a molecular weight of 229.28 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 110465405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).