2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate

C16H22N2O3 — CID 57179690

IUPAC2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCNCC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-13(19)11-16(20)21-10-9-18-8-7-17-12-15(18)14-5-3-2-4-6-14/h2-6,15,17H,7-12H2,1H3
InChIKeyBKNMRSUIZQWRAQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.16
Rot. Bonds6

About 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate

2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate (PubChem CID 57179690) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
PubChem CID57179690
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCNCC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-13(19)11-16(20)21-10-9-18-8-7-17-12-15(18)14-5-3-2-4-6-14/h2-6,15,17H,7-12H2,1H3
InChIKeyBKNMRSUIZQWRAQ-UHFFFAOYSA-N
XLogP1.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate 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 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The IUPAC name of 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate (CID 57179690) is 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN1CCNCC1c1ccccc1.
What is the InChIKey of 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The InChIKey is BKNMRSUIZQWRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13(19)11-16(20)21-10-9-18-8-7-17-12-15(18)14-5-3-2-4-6-14/h2-6,15,17H,7-12H2,1H3.
What are the key properties of 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate has a molecular weight of 290.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate is sourced from PubChem (CID 57179690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).