[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate

C21H21Cl2N3O4 — CID 24816543

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21Cl2N3O4/c22-15-6-7-17(18(23)12-15)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,24,29)
InChIKeyOHQJFBGFIAIWGZ-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.62
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate (PubChem CID 24816543) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
PubChem CID24816543
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21Cl2N3O4/c22-15-6-7-17(18(23)12-15)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,24,29)
InChIKeyOHQJFBGFIAIWGZ-UHFFFAOYSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate (CID 24816543) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The InChIKey is OHQJFBGFIAIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c22-15-6-7-17(18(23)12-15)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,24,29).
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate has a molecular weight of 450.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate is sourced from PubChem (CID 24816543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).