[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate

C20H20Cl2N2O3 — CID 7857974

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H20Cl2N2O3/c21-14-4-9-17(18(22)12-14)20(26)27-13-19(25)23-15-5-7-16(8-6-15)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyVGEMMTDLARMOOF-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.78
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate (PubChem CID 7857974) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
PubChem CID7857974
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H20Cl2N2O3/c21-14-4-9-17(18(22)12-14)20(26)27-13-19(25)23-15-5-7-16(8-6-15)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyVGEMMTDLARMOOF-UHFFFAOYSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
4-chloro-2-[2-oxo-2-(4-piperidin-1-ylanilino)ethoxy]benzamide
CID 60601304
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203566
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 26745917
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate (CID 7857974) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate?
The InChIKey is VGEMMTDLARMOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-14-4-9-17(18(22)12-14)20(26)27-13-19(25)23-15-5-7-16(8-6-15)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate has a molecular weight of 407.30 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).