[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate

C21H24N2O3 — CID 26747020

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-20(16-26-21(25)13-8-17-6-2-1-3-7-17)22-18-9-11-19(12-10-18)23-14-4-5-15-23/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,22,24)
InChIKeyZBESJUVPWNGGJZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.40
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate (PubChem CID 26747020) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
PubChem CID26747020
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-20(16-26-21(25)13-8-17-6-2-1-3-7-17)22-18-9-11-19(12-10-18)23-14-4-5-15-23/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,22,24)
InChIKeyZBESJUVPWNGGJZ-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.40
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-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3-phenylpropanoate
CID 9416104
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-benzamidoacetate
CID 7780766
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523260
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
3-(3-aminophenyl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 28713584
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 7043065

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate (CID 26747020) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate?
The InChIKey is ZBESJUVPWNGGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(16-26-21(25)13-8-17-6-2-1-3-7-17)22-18-9-11-19(12-10-18)23-14-4-5-15-23/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,22,24).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate is sourced from PubChem (CID 26747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).