[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C20H23NO6 — CID 2566389

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C20H23NO6/c1-12-6-13(2)8-14(7-12)21-19(22)11-27-20(23)15-9-17(25-4)18(26-5)10-16(15)24-3/h6-10H,11H2,1-5H3,(H,21,22)
InChIKeyXUKNMZDNTFIPKA-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.12
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2566389) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2566389
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C20H23NO6/c1-12-6-13(2)8-14(7-12)21-19(22)11-27-20(23)15-9-17(25-4)18(26-5)10-16(15)24-3/h6-10H,11H2,1-5H3,(H,21,22)
InChIKeyXUKNMZDNTFIPKA-UHFFFAOYSA-N
XLogP3.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3572922
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 42980762
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2566389) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is XUKNMZDNTFIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-12-6-13(2)8-14(7-12)21-19(22)11-27-20(23)15-9-17(25-4)18(26-5)10-16(15)24-3/h6-10H,11H2,1-5H3,(H,21,22).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 373.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2566389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).