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

C22H26N2O4 — CID 113118870

IUPACethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(C)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-9-11-20(12-10-19)23-21(26)13-14-24(17(3)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyWJZPFGYYDIGPTQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.55
Rot. Bonds8

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

ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate (PubChem CID 113118870) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
PubChem CID113118870
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(C)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-9-11-20(12-10-19)23-21(26)13-14-24(17(3)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyWJZPFGYYDIGPTQ-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 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
ethyl 4-[3-[acetyl-[(2-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118522
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113118858
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119947
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119327
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113118831
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate (CID 113118870) is ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(C)cc2)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
The InChIKey is WJZPFGYYDIGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-22(27)19-9-11-20(12-10-19)23-21(26)13-14-24(17(3)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate?
ethyl 4-[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 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 113118870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).