ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate

C19H19ClN2O4 — CID 108955120

IUPACethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H19ClN2O4/c1-3-26-19(25)13-7-9-14(10-8-13)21-17(23)11-18(24)22-16-6-4-5-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVSGUPKHAFNRTTM-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.79
Rot. Bonds6

About ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108955120) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108955120
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H19ClN2O4/c1-3-26-19(25)13-7-9-14(10-8-13)21-17(23)11-18(24)22-16-6-4-5-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVSGUPKHAFNRTTM-UHFFFAOYSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-(4-chlorophenyl)propanediamide
CID 108955010
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
ethyl 4-[[3-oxo-3-(2-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954315
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7767309
N-(3-chloro-2-methylphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955086
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate (CID 108955120) is ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is VSGUPKHAFNRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-3-26-19(25)13-7-9-14(10-8-13)21-17(23)11-18(24)22-16-6-4-5-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 374.82 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108955120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).