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

C21H21N3O3 — CID 2334927

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c22-14-16-4-6-17(7-5-16)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-2-1-3-13-24/h4-11H,1-3,12-13,15H2,(H,23,25)
InChIKeyWURMUQBNCNTPEC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.34
Rot. Bonds5

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

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate (PubChem CID 2334927) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
PubChem CID2334927
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c22-14-16-4-6-17(7-5-16)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-2-1-3-13-24/h4-11H,1-3,12-13,15H2,(H,23,25)
InChIKeyWURMUQBNCNTPEC-UHFFFAOYSA-N
XLogP3.34
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7762118
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 37221907
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate (CID 2334927) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate?
The InChIKey is WURMUQBNCNTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-14-16-4-6-17(7-5-16)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-2-1-3-13-24/h4-11H,1-3,12-13,15H2,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate has a molecular weight of 363.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate is sourced from PubChem (CID 2334927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).