ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

C20H21ClN2O4 — CID 108952593

IUPACethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O4/c1-2-27-20(26)15-6-8-17(9-7-15)23-19(25)13-18(24)22-11-10-14-4-3-5-16(21)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyVEDZRTZXCKONPO-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.20
Rot. Bonds8

About ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108952593) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108952593
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Nameethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O4/c1-2-27-20(26)15-6-8-17(9-7-15)23-19(25)13-18(24)22-11-10-14-4-3-5-16(21)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyVEDZRTZXCKONPO-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 59991850
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
N'-(3-acetamidophenyl)-N-[2-(3-chlorophenyl)ethyl]propanediamide
CID 108952578
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
N-(4-acetamidophenyl)-2-[2-(3-chlorophenyl)ethylamino]acetamide
CID 109006756
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228958
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 39731212
N-[2-(3-chlorophenyl)ethyl]-N'-(2-ethylphenyl)propanediamide
CID 108952537
2-[2-(3-chlorophenyl)ethylamino]-N-(3,4-dimethylphenyl)acetamide
CID 109006709
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108952593) is ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is VEDZRTZXCKONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-2-27-20(26)15-6-8-17(9-7-15)23-19(25)13-18(24)22-11-10-14-4-3-5-16(21)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108952593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).