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

C22H26N2O4 — CID 113134619

IUPACethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1ccccc1CC)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-4-17-10-6-8-12-19(17)23-21(26)14-15-24(16(3)25)20-13-9-7-11-18(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyVHCUPSLVJAHUSH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.81
Rot. Bonds8

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

ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113134619) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113134619
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1ccccc1CC)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-4-17-10-6-8-12-19(17)23-21(26)14-15-24(16(3)25)20-13-9-7-11-18(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyVHCUPSLVJAHUSH-UHFFFAOYSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134622
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
3-(N-acetyl-2-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113128790
3-(N-acetyl-2-chloroanilino)-N-(2-ethylphenyl)propanamide
CID 113127100
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
ethyl 2-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113134650
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
CID 113126113
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(2-ethylphenyl)propanamide
CID 113134472
3-(N-acetyl-5-chloro-2-methylanilino)-N-(2-ethylphenyl)propanamide
CID 113127741
3-(N-acetyl-4-ethoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113129456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate (CID 113134619) is ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)Nc1ccccc1CC)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is VHCUPSLVJAHUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-17-10-6-8-12-19(17)23-21(26)14-15-24(16(3)25)20-13-9-7-11-18(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate?
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.81, 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-ethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113134619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).