ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate

C22H26N2O4 — CID 113119044

IUPACethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-10-12-20(13-11-19)23-21(26)14-15-24(17(3)25)16(2)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyNAUCXRXCOACPEN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.80
Rot. Bonds8

About ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate

ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate (PubChem CID 113119044) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate
PubChem CID113119044
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)19-10-12-20(13-11-19)23-21(26)14-15-24(17(3)25)16(2)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyNAUCXRXCOACPEN-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1-phenylethyl)amino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 113119018
N-(3-acetylphenyl)-3-[acetyl(1-phenylethyl)amino]propanamide
CID 113119025
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[3-[acetyl-[(2-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118522
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
3-[acetyl(1-phenylethyl)amino]-N-(2,3-dimethylphenyl)propanamide
CID 113118985
3-[acetyl(1-phenylethyl)amino]-N-(2-cyanophenyl)propanamide
CID 113119056
3-[acetyl(1-phenylethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113118994
ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118870
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
(2R)-5-(4-ethoxycarbonylanilino)-2-ethyl-5-oxopentanoate
CID 6957061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate (CID 113119044) is ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)C(C)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate?
The InChIKey is NAUCXRXCOACPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-22(27)19-10-12-20(13-11-19)23-21(26)14-15-24(17(3)25)16(2)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate?
ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.80, 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(1-phenylethyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113119044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).