2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid

C14H18N2O4 — CID 94287158

IUPAC2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCCOc1ccc(N2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O4/c1-2-20-12-5-3-11(4-6-12)15-7-9-16(10-8-15)13(17)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyMPIFSJPGLVFREG-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.82
Rot. Bonds3

About 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid

2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid (PubChem CID 94287158) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
PubChem CID94287158
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCCOc1ccc(N2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O4/c1-2-20-12-5-3-11(4-6-12)15-7-9-16(10-8-15)13(17)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyMPIFSJPGLVFREG-UHFFFAOYSA-N
XLogP0.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
N-(3-acetamidophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113737
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17449282
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 2197299
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid (CID 94287158) is 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid is CCOc1ccc(N2CCN(C(=O)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is MPIFSJPGLVFREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-20-12-5-3-11(4-6-12)15-7-9-16(10-8-15)13(17)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid?
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 94287158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).