ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate

C22H26N2O4 — CID 113118881

IUPACethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-7-5-6-8-20(19)23-21(26)13-14-24(17(3)25)15-18-11-9-16(2)10-12-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyIEWRSGOKNAGXPF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.55
Rot. Bonds8

About ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate

ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate (PubChem CID 113118881) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
PubChem CID113118881
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-7-5-6-8-20(19)23-21(26)13-14-24(17(3)25)15-18-11-9-16(2)10-12-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyIEWRSGOKNAGXPF-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118870
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
CID 113126113
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 113118806
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113118886
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(2-ethoxyphenyl)propanamide
CID 113119354
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate (CID 113118881) is ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The InChIKey is IEWRSGOKNAGXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-22(27)19-7-5-6-8-20(19)23-21(26)13-14-24(17(3)25)15-18-11-9-16(2)10-12-18/h5-12H,4,13-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 113118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).