ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate

C22H27N5O4 — CID 3070504

IUPACethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate
SMILESCCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-2-31-22(30)21(29)25-18-8-6-17(7-9-18)24-20(28)10-12-26-13-15-27(16-14-26)19-5-3-4-11-23-19/h3-9,11H,2,10,12-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyOIMMOCJPPYKUDT-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.73
Rot. Bonds7

About ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate

ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate (PubChem CID 3070504) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate
PubChem CID3070504
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nameethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate
SMILESCCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-2-31-22(30)21(29)25-18-8-6-17(7-9-18)24-20(28)10-12-26-13-15-27(16-14-26)19-5-3-4-11-23-19/h3-9,11H,2,10,12-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyOIMMOCJPPYKUDT-UHFFFAOYSA-N
XLogP1.73
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate (CID 3070504) is ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate is CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate?
The InChIKey is OIMMOCJPPYKUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-31-22(30)21(29)25-18-8-6-17(7-9-18)24-20(28)10-12-26-13-15-27(16-14-26)19-5-3-4-11-23-19/h3-9,11H,2,10,12-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate?
ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate has a molecular weight of 425.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate is sourced from PubChem (CID 3070504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).