ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C20H23ClN2O5 — CID 46611159

IUPACethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)15-9-12(2)23(14(15)4)10-19(25)28-11-18(24)22-17-8-6-7-16(21)13(17)3/h6-9H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyOFEKVJUVWKOWMR-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.43
Rot. Bonds7

About ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46611159) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46611159
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)15-9-12(2)23(14(15)4)10-19(25)28-11-18(24)22-17-8-6-7-16(21)13(17)3/h6-9H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyOFEKVJUVWKOWMR-UHFFFAOYSA-N
XLogP3.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611337
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
CID 46561306
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 46611159) is ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C.
What is the InChIKey of ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OFEKVJUVWKOWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-5-27-20(26)15-9-12(2)23(14(15)4)10-19(25)28-11-18(24)22-17-8-6-7-16(21)13(17)3/h6-9H,5,10-11H2,1-4H3,(H,22,24).
What are the key properties of ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46611159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).