benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate

C20H23NO3 — CID 924791

IUPACbenzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate
SMILESCCc1cccc(C)c1NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-13-19(23)24-14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyKPGKQXXJQBQUJU-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.02
Rot. Bonds7

About benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate

benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate (PubChem CID 924791) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate
PubChem CID924791
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate
SMILESCCc1cccc(C)c1NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-13-19(23)24-14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyKPGKQXXJQBQUJU-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-ethyl-6-methylphenyl)butanediamide
CID 82041304
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
N-(2-ethyl-6-methylphenyl)-4-(2-methylphenoxy)butanamide
CID 19173293
N'-(2-ethyl-6-methylphenyl)-N-(2-phenylethyl)propanediamide
CID 108947975
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
N-(2-ethyl-6-methylphenyl)tetradecanamide
CID 54789893
N-(2-ethyl-6-methylphenyl)-2-phenylmethoxybenzamide
CID 4946399
3-[acetyl(3-phenylpropyl)amino]-N-(2-ethyl-6-methylphenyl)propanamide
CID 113122274
N-[3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54837342
5-(2-ethyl-6-methylanilino)-5-oxopentanoate
CID 4740094
3-(3,5-dimethoxyphenyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 26687947

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate?
The IUPAC name of benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate (CID 924791) is benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate is CCc1cccc(C)c1NC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate?
The InChIKey is KPGKQXXJQBQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-13-19(23)24-14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate?
benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate has a molecular weight of 325.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-ethyl-6-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 924791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).