[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

C25H25NO3 — CID 7671283

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c1-18(2)20-12-14-21(15-13-20)25(28)29-17-24(27)26-23-11-7-6-10-22(23)16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyZWOVYNIMYBAAOE-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.20
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7671283) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7671283
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c1-18(2)20-12-14-21(15-13-20)25(28)29-17-24(27)26-23-11-7-6-10-22(23)16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyZWOVYNIMYBAAOE-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308448
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 55317751
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
CID 24583465
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 37236944

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7671283) is [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is ZWOVYNIMYBAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-18(2)20-12-14-21(15-13-20)25(28)29-17-24(27)26-23-11-7-6-10-22(23)16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,26,27).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 387.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7671283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).