sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate

C13H15N2NaO3 — CID 23669413

IUPACsodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
SMILESCc1ccc(N2CCN(C(=O)C(=O)[O-])CC2)cc1.[Na+]
InChIInChI=1S/C13H16N2O3.Na/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14)12(16)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyGDVPRMDFABWBQD-UHFFFAOYSA-M
MW270.26 g/mol
LogP-3.60
Rot. Bonds1

About sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate

sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate (PubChem CID 23669413) has the molecular formula C13H15N2NaO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
PubChem CID23669413
Molecular FormulaC13H15N2NaO3
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namesodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
SMILESCc1ccc(N2CCN(C(=O)C(=O)[O-])CC2)cc1.[Na+]
InChIInChI=1S/C13H16N2O3.Na/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14)12(16)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyGDVPRMDFABWBQD-UHFFFAOYSA-M
XLogP-3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate with MolForge

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

Launch Full Analysis

Related Compounds

2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate (CID 23669413) is sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate is Cc1ccc(N2CCN(C(=O)C(=O)[O-])CC2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is GDVPRMDFABWBQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O3.Na/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14)12(16)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate?
sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 270.26 g/mol, XLogP of -3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 23669413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).