[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate

C21H25NO6 — CID 2566413

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1OC
InChIInChI=1S/C21H25NO6/c1-13(2)14-8-6-7-9-16(14)22-20(23)12-28-21(24)15-10-18(26-4)19(27-5)11-17(15)25-3/h6-11,13H,12H2,1-5H3,(H,22,23)
InChIKeyXFKNJXMJWWUNLB-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.63
Rot. Bonds8

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2566413) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
PubChem CID2566413
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1OC
InChIInChI=1S/C21H25NO6/c1-13(2)14-8-6-7-9-16(14)22-20(23)12-28-21(24)15-10-18(26-4)19(27-5)11-17(15)25-3/h6-11,13H,12H2,1-5H3,(H,22,23)
InChIKeyXFKNJXMJWWUNLB-UHFFFAOYSA-N
XLogP3.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7959307
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907923
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752683
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate (CID 2566413) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1OC.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is XFKNJXMJWWUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13(2)14-8-6-7-9-16(14)22-20(23)12-28-21(24)15-10-18(26-4)19(27-5)11-17(15)25-3/h6-11,13H,12H2,1-5H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 387.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2566413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).