[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate

C24H19N3O4 — CID 167807163

IUPAC[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
SMILESCC(OC(=O)c1cccc(C(=O)Nc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H19N3O4/c1-16(22(28)26-21-12-10-17(15-25)11-13-21)31-24(30)19-7-5-6-18(14-19)23(29)27-20-8-3-2-4-9-20/h2-14,16H,1H3,(H,26,28)(H,27,29)
InChIKeyOURMJYPFLTXICW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.99
Rot. Bonds6

About [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate (PubChem CID 167807163) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
PubChem CID167807163
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
SMILESCC(OC(=O)c1cccc(C(=O)Nc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H19N3O4/c1-16(22(28)26-21-12-10-17(15-25)11-13-21)31-24(30)19-7-5-6-18(14-19)23(29)27-20-8-3-2-4-9-20/h2-14,16H,1H3,(H,26,28)(H,27,29)
InChIKeyOURMJYPFLTXICW-UHFFFAOYSA-N
XLogP3.99
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate?
The IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate (CID 167807163) is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate.
What is the SMILES notation for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate?
The canonical SMILES for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate is CC(OC(=O)c1cccc(C(=O)Nc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate?
The InChIKey is OURMJYPFLTXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-16(22(28)26-21-12-10-17(15-25)11-13-21)31-24(30)19-7-5-6-18(14-19)23(29)27-20-8-3-2-4-9-20/h2-14,16H,1H3,(H,26,28)(H,27,29).
What are the key properties of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate?
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate is sourced from PubChem (CID 167807163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).