ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate

C23H28N2O4 — CID 113134622

IUPACethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1c(C)cccc1CC)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-5-18-11-9-10-16(3)22(18)24-21(27)14-15-25(17(4)26)20-13-8-7-12-19(20)23(28)29-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,24,27)
InChIKeySGQIQCMJEMHKIG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.12
Rot. Bonds8

About ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate

ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113134622) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113134622
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1c(C)cccc1CC)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-5-18-11-9-10-16(3)22(18)24-21(27)14-15-25(17(4)26)20-13-8-7-12-19(20)23(28)29-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,24,27)
InChIKeySGQIQCMJEMHKIG-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
3-(N-acetyl-2-chloroanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 113127103
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
3-(N-acetyl-2,4-dimethylanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 113124213
ethyl 2-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113134650
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
3-(N-acetyl-2,3-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113125073
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
3-(N-acetyl-3,4-dimethoxyanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 113130255
ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134647
3-(N-acetylanilino)-N-(2,6-diethylphenyl)propanamide
CID 113123442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate (CID 113134622) is ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)Nc1c(C)cccc1CC)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is SGQIQCMJEMHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-18-11-9-10-16(3)22(18)24-21(27)14-15-25(17(4)26)20-13-8-7-12-19(20)23(28)29-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,24,27).
What are the key properties of ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate?
ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113134622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).