[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C20H22N2O7 — CID 2566522

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-12(23)21-13-5-7-14(8-6-13)22-19(24)11-29-20(25)15-9-17(27-3)18(28-4)10-16(15)26-2/h5-10H,11H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDROIQVCYIXUITM-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.47
Rot. Bonds8

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

[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2566522) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2566522
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-12(23)21-13-5-7-14(8-6-13)22-19(24)11-29-20(25)15-9-17(27-3)18(28-4)10-16(15)26-2/h5-10H,11H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDROIQVCYIXUITM-UHFFFAOYSA-N
XLogP2.47
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
diethyl 5-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3572922
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2353398
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2566522) is [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is DROIQVCYIXUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12(23)21-13-5-7-14(8-6-13)22-19(24)11-29-20(25)15-9-17(27-3)18(28-4)10-16(15)26-2/h5-10H,11H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2566522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).