[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate

C20H22N2O4 — CID 2700968

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-4-15-7-5-6-13(2)19(15)22-18(24)12-26-20(25)16-8-10-17(11-9-16)21-14(3)23/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYOIXCNYIXFAXFJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.31
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 2700968) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID2700968
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-4-15-7-5-6-13(2)19(15)22-18(24)12-26-20(25)16-8-10-17(11-9-16)21-14(3)23/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYOIXCNYIXFAXFJ-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954236
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768834
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170402
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate (CID 2700968) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is YOIXCNYIXFAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-15-7-5-6-13(2)19(15)22-18(24)12-26-20(25)16-8-10-17(11-9-16)21-14(3)23/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 2700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).