[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

C20H20N2O3 — CID 18078089

IUPAC[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12-9-13(2)18(14(3)10-12)20(24)25-15(4)19(23)22-17-7-5-16(11-21)6-8-17/h5-10,15H,1-4H3,(H,22,23)
InChIKeyKMSJEIVUEULPCI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.67
Rot. Bonds4

About [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 18078089) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID18078089
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12-9-13(2)18(14(3)10-12)20(24)25-15(4)19(23)22-17-7-5-16(11-21)6-8-17/h5-10,15H,1-4H3,(H,22,23)
InChIKeyKMSJEIVUEULPCI-UHFFFAOYSA-N
XLogP3.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563079
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(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-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859050
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324452

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (CID 18078089) is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is KMSJEIVUEULPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-9-13(2)18(14(3)10-12)20(24)25-15(4)19(23)22-17-7-5-16(11-21)6-8-17/h5-10,15H,1-4H3,(H,22,23).
What are the key properties of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 18078089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).