methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate

C21H24N2O4 — CID 113125293

IUPACmethyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
SMILESCCc1ccccc1N(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-4-16-7-5-6-8-19(16)23(15(2)24)14-13-20(25)22-18-11-9-17(10-12-18)21(26)27-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyOHCNVSAFJXXHGL-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.42
Rot. Bonds7

About methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate

methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate (PubChem CID 113125293) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
PubChem CID113125293
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
SMILESCCc1ccccc1N(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-4-16-7-5-6-8-19(16)23(15(2)24)14-13-20(25)22-18-11-9-17(10-12-18)21(26)27-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyOHCNVSAFJXXHGL-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
3-(N-acetyl-2-ethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113125296
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
3-(N-acetyl-2-ethylanilino)-N-(3-chlorophenyl)propanamide
CID 113125262
methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-(N-acetyl-2-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113128790
3-(N-acetyl-2-ethylanilino)-N-prop-2-enylpropanamide
CID 113125155
3-(N-acetyl-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123621
N-(4-acetylphenyl)-3-(2-ethyl-N-methylsulfonylanilino)propanamide
CID 113142761
ethyl 4-[3-[acetyl-[(2-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118522

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate (CID 113125293) is methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate is CCc1ccccc1N(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(C)=O.
What is the InChIKey of methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate?
The InChIKey is OHCNVSAFJXXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-16-7-5-6-8-19(16)23(15(2)24)14-13-20(25)22-18-11-9-17(10-12-18)21(26)27-3/h5-12H,4,13-14H2,1-3H3,(H,22,25).
What are the key properties of methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate?
methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 113125293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).