[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate

C20H23NO3 — CID 5101564

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C20H23NO3/c1-12-10-14(3)18(15(4)11-12)21-19(22)16(5)24-20(23)17-9-7-6-8-13(17)2/h6-11,16H,1-5H3,(H,21,22)
InChIKeyNQLZGCAHHIVRHH-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.10
Rot. Bonds4

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate (PubChem CID 5101564) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
PubChem CID5101564
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C20H23NO3/c1-12-10-14(3)18(15(4)11-12)21-19(22)16(5)24-20(23)17-9-7-6-8-13(17)2/h6-11,16H,1-5H3,(H,21,22)
InChIKeyNQLZGCAHHIVRHH-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927263
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8607141
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468232
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399515
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2601027
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate (CID 5101564) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate is Cc1cc(C)c(NC(=O)C(C)OC(=O)c2ccccc2C)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate?
The InChIKey is NQLZGCAHHIVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-10-14(3)18(15(4)11-12)21-19(22)16(5)24-20(23)17-9-7-6-8-13(17)2/h6-11,16H,1-5H3,(H,21,22).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 5101564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).