ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate

C21H24N2O4 — CID 113118359

IUPACethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-3-27-21(26)18-11-7-8-12-19(18)22-20(25)13-14-23(16(2)24)15-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,25)
InChIKeyHSBQHGSOHVNPHM-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.24
Rot. Bonds8

About ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate

ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate (PubChem CID 113118359) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
PubChem CID113118359
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-3-27-21(26)18-11-7-8-12-19(18)22-20(25)13-14-23(16(2)24)15-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,25)
InChIKeyHSBQHGSOHVNPHM-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
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-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
CID 2134494
ethyl 2-[[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]amino]benzoate
CID 3805925
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
3-[acetyl(benzyl)amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113118316
methyl 2-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023113
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate (CID 113118359) is ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate?
The InChIKey is HSBQHGSOHVNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-21(26)18-11-7-8-12-19(18)22-20(25)13-14-23(16(2)24)15-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate?
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.24, 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(benzyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113118359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).