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

C15H18N2O6 — CID 2050601

IUPAC2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O6/c1-22-11-2-4-12(5-3-11)23-10-13(18)16-6-8-17(9-7-16)14(19)15(20)21/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyGXUIRFFWAKCMAN-UHFFFAOYSA-N
MW322.32 g/mol
LogP-0.17
Rot. Bonds4

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

2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid (PubChem CID 2050601) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
PubChem CID2050601
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O6/c1-22-11-2-4-12(5-3-11)23-10-13(18)16-6-8-17(9-7-16)14(19)15(20)21/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyGXUIRFFWAKCMAN-UHFFFAOYSA-N
XLogP-0.17
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
N,N-diethyl-4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carboxamide
CID 110365995
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
3-(4-hydroxyphenoxy)-1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740376
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
CID 17385060
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid (CID 2050601) is 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid is COc1ccc(OCC(=O)N2CCN(C(=O)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is GXUIRFFWAKCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-22-11-2-4-12(5-3-11)23-10-13(18)16-6-8-17(9-7-16)14(19)15(20)21/h2-5H,6-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid?
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 322.32 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 2050601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).