ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

C21H24N2O5 — CID 108948749

IUPACethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H24N2O5/c1-3-28-21(26)17-9-4-5-10-18(17)23-20(25)14-19(24)22-12-11-15-7-6-8-16(13-15)27-2/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCMDATYPXSJCPLC-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.56
Rot. Bonds9

About ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108948749) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108948749
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H24N2O5/c1-3-28-21(26)17-9-4-5-10-18(17)23-20(25)14-19(24)22-12-11-15-7-6-8-16(13-15)27-2/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCMDATYPXSJCPLC-UHFFFAOYSA-N
XLogP2.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dimethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948679
ethyl 2-[[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 113164779
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
N'-(2,6-diethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948687
ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate
CID 108943413
N'-(3,5-dimethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948677
N-[2-(3-methoxyphenyl)ethyl]-N'-quinolin-8-ylpropanediamide
CID 108948737
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30400735
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
ethyl 2-[[(2S)-2-(3-methoxyphenoxy)butanoyl]amino]benzoate
CID 30391174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108948749) is ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)NCCc1cccc(OC)c1.
What is the InChIKey of ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is CMDATYPXSJCPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-28-21(26)17-9-4-5-10-18(17)23-20(25)14-19(24)22-12-11-15-7-6-8-16(13-15)27-2/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108948749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).