[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate

C22H27NO4 — CID 44637587

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)COc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C22H27NO4/c1-13-9-16(4)21(17(5)10-13)23-22(25)18(6)27-20(24)12-26-19-8-7-14(2)15(3)11-19/h7-11,18H,12H2,1-6H3,(H,23,25)
InChIKeyVMLSITKPNFSAJS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.18
Rot. Bonds6

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 44637587) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID44637587
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)COc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C22H27NO4/c1-13-9-16(4)21(17(5)10-13)23-22(25)18(6)27-20(24)12-26-19-8-7-14(2)15(3)11-19/h7-11,18H,12H2,1-6H3,(H,23,25)
InChIKeyVMLSITKPNFSAJS-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846125
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997778
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922985
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678823
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8637869
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923092
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953558
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821388

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate (CID 44637587) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate is Cc1cc(C)c(NC(=O)C(C)OC(=O)COc2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is VMLSITKPNFSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-13-9-16(4)21(17(5)10-13)23-22(25)18(6)27-20(24)12-26-19-8-7-14(2)15(3)11-19/h7-11,18H,12H2,1-6H3,(H,23,25).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 369.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 44637587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).