methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate

C20H22N2O4 — CID 113176114

IUPACmethyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1cc(C)ccc1C)C(C)=O
InChIInChI=1S/C20H22N2O4/c1-13-9-10-14(2)17(11-13)21-19(24)12-22(15(3)23)18-8-6-5-7-16(18)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyIZFLYHFHBPNIAY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176114) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176114
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1cc(C)ccc1C)C(C)=O
InChIInChI=1S/C20H22N2O4/c1-13-9-10-14(2)17(11-13)21-19(24)12-22(15(3)23)18-8-6-5-7-16(18)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyIZFLYHFHBPNIAY-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113167944
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
2-(N-acetyl-2,3-dimethylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113168914
2-(N-acetyl-2-ethoxyanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113173765
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
methyl 2-[acetyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176142
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
2-(N-acetyl-2-fluoroanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 113170823
methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
CID 113176098
2-(N-acetyl-2,5-dimethylanilino)-N-phenylacetamide
CID 113168130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate (CID 113176114) is methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1cc(C)ccc1C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is IZFLYHFHBPNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-9-10-14(2)17(11-13)21-19(24)12-22(15(3)23)18-8-6-5-7-16(18)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24).
What are the key properties of methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).