[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate

C25H24N2O5 — CID 55379808

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H24N2O5/c1-18(26-25(30)19-8-4-2-5-9-19)16-24(29)31-17-23(28)27-20-12-14-22(15-13-20)32-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,26,30)(H,27,28)
InChIKeyWKJZSWZINHNCGV-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.17
Rot. Bonds9

About [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate

[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate (PubChem CID 55379808) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
PubChem CID55379808
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H24N2O5/c1-18(26-25(30)19-8-4-2-5-9-19)16-24(29)31-17-23(28)27-20-12-14-22(15-13-20)32-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,26,30)(H,27,28)
InChIKeyWKJZSWZINHNCGV-UHFFFAOYSA-N
XLogP4.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 55379961
2-oxopropyl 3-benzamidobutanoate
CID 46819800
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
methyl 3-benzamidobutanoate
CID 10857046
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(4-acetamidophenyl)acetate
CID 8609217
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate (CID 55379808) is [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate?
The InChIKey is WKJZSWZINHNCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-18(26-25(30)19-8-4-2-5-9-19)16-24(29)31-17-23(28)27-20-12-14-22(15-13-20)32-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,26,30)(H,27,28).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate has a molecular weight of 432.48 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate is sourced from PubChem (CID 55379808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).