ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate

C20H22N2O4 — CID 113000783

IUPACethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-26-20(25)16-9-11-17(12-10-16)22-19(24)14-21-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,21,23)(H,22,24)
InChIKeyAMCNZTGTOOAWFA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.55
Rot. Bonds8

About ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate

ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate (PubChem CID 113000783) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
PubChem CID113000783
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-26-20(25)16-9-11-17(12-10-16)22-19(24)14-21-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,21,23)(H,22,24)
InChIKeyAMCNZTGTOOAWFA-UHFFFAOYSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803
propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
CID 54812904
ethyl 4-[[2-[[2-(3-methylphenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000793
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
N-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]-3-phenylpropanamide
CID 113000439
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
N-ethyl-4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54839192
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate (CID 113000783) is ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNC(=O)CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate?
The InChIKey is AMCNZTGTOOAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-26-20(25)16-9-11-17(12-10-16)22-19(24)14-21-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate?
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate is sourced from PubChem (CID 113000783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).