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

C21H22N2O4 — CID 18209931

IUPAC[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)13-26-19-10-6-17(7-11-19)21(25)27-15(3)20(24)23-18-8-4-16(12-22)5-9-18/h4-11,14-15H,13H2,1-3H3,(H,23,24)
InChIKeyKREXGBMAFJSGNC-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.78
Rot. Bonds7

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

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 18209931) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
PubChem CID18209931
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)13-26-19-10-6-17(7-11-19)21(25)27-15(3)20(24)23-18-8-4-16(12-22)5-9-18/h4-11,14-15H,13H2,1-3H3,(H,23,24)
InChIKeyKREXGBMAFJSGNC-UHFFFAOYSA-N
XLogP3.78
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 24671464
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (CID 18209931) is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is KREXGBMAFJSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)13-26-19-10-6-17(7-11-19)21(25)27-15(3)20(24)23-18-8-4-16(12-22)5-9-18/h4-11,14-15H,13H2,1-3H3,(H,23,24).
What are the key properties of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 18209931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).