3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate

C16H19N2O6- — CID 2050396

IUPAC3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOc1cccc(OCC(=O)N2CCN(C(=O)CC(=O)[O-])CC2)c1
InChIInChI=1S/C16H20N2O6/c1-23-12-3-2-4-13(9-12)24-11-15(20)18-7-5-17(6-8-18)14(19)10-16(21)22/h2-4,9H,5-8,10-11H2,1H3,(H,21,22)/p-1
InChIKeyIITPXHNOLSHQJW-UHFFFAOYSA-M
MW335.34 g/mol
LogP-1.12
Rot. Bonds6

About 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate

3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 2050396) has the molecular formula C16H19N2O6- and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Name3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
PubChem CID2050396
Molecular FormulaC16H19N2O6-
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOc1cccc(OCC(=O)N2CCN(C(=O)CC(=O)[O-])CC2)c1
InChIInChI=1S/C16H20N2O6/c1-23-12-3-2-4-13(9-12)24-11-15(20)18-7-5-17(6-8-18)14(19)10-16(21)22/h2-4,9H,5-8,10-11H2,1H3,(H,21,22)/p-1
InChIKeyIITPXHNOLSHQJW-UHFFFAOYSA-M
XLogP-1.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(3-methoxyphenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782662
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
CID 2052205
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341561
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-fluoro-N-[2-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]ethyl]benzamide
CID 75467420
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate (CID 2050396) is 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate is COc1cccc(OCC(=O)N2CCN(C(=O)CC(=O)[O-])CC2)c1.
What is the InChIKey of 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is IITPXHNOLSHQJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O6/c1-23-12-3-2-4-13(9-12)24-11-15(20)18-7-5-17(6-8-18)14(19)10-16(21)22/h2-4,9H,5-8,10-11H2,1H3,(H,21,22)/p-1.
What are the key properties of 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate?
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 335.34 g/mol, XLogP of -1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 2050396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).