[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate

C21H23N3O5 — CID 46792519

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C21H23N3O5/c1-12-5-6-13(2)19(7-12)24-20(27)11-29-21(28)16-8-17(22-14(3)25)10-18(9-16)23-15(4)26/h5-10H,11H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZVHAKWJUSVQEJO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.02
Rot. Bonds6

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

[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate (PubChem CID 46792519) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
PubChem CID46792519
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C21H23N3O5/c1-12-5-6-13(2)19(7-12)24-20(27)11-29-21(28)16-8-17(22-14(3)25)10-18(9-16)23-15(4)26/h5-10H,11H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZVHAKWJUSVQEJO-UHFFFAOYSA-N
XLogP3.02
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
diethyl 5-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 7917451
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23971506
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate (CID 46792519) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate?
The InChIKey is ZVHAKWJUSVQEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12-5-6-13(2)19(7-12)24-20(27)11-29-21(28)16-8-17(22-14(3)25)10-18(9-16)23-15(4)26/h5-10H,11H2,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 46792519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).