ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate

C22H26N2O4 — CID 113133356

IUPACethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2c(C)cccc2C)C(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)18-9-11-19(12-10-18)24(17(4)25)14-13-20(26)23-21-15(2)7-6-8-16(21)3/h6-12H,5,13-14H2,1-4H3,(H,23,26)
InChIKeyKKNWOZDFGDNSQH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate

ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113133356) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113133356
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2c(C)cccc2C)C(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)18-9-11-19(12-10-18)24(17(4)25)14-13-20(26)23-21-15(2)7-6-8-16(21)3/h6-12H,5,13-14H2,1-4H3,(H,23,26)
InChIKeyKKNWOZDFGDNSQH-UHFFFAOYSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
3-(N,4-diacetylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113130872
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
3-(N-acetyl-3,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113130250
ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
CID 113133307
ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134622
3-(N-acetyl-2,3-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113125073
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate (CID 113133356) is ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)Nc2c(C)cccc2C)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is KKNWOZDFGDNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-22(27)18-9-11-19(12-10-18)24(17(4)25)14-13-20(26)23-21-15(2)7-6-8-16(21)3/h6-12H,5,13-14H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate?
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113133356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).