[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

C20H20N2O3 — CID 7671626

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-13(2)16-6-8-17(9-7-16)20(24)25-14(3)19(23)22-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyPVTMBORZLRENHH-CQSZACIVSA-N
MW336.39 g/mol
LogP3.87
Rot. Bonds5

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (PubChem CID 7671626) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
PubChem CID7671626
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-13(2)16-6-8-17(9-7-16)20(24)25-14(3)19(23)22-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyPVTMBORZLRENHH-CQSZACIVSA-N
XLogP3.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (CID 7671626) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The InChIKey is PVTMBORZLRENHH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(2)16-6-8-17(9-7-16)20(24)25-14(3)19(23)22-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7671626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).