ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate

C18H22N2O3 — CID 9039178

IUPACethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C18H22N2O3/c1-5-23-18(22)16-10-13(3)20(14(16)4)11-17(21)19-15-8-6-7-12(2)9-15/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyIXRYXZKTCUVKMZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate (PubChem CID 9039178) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
PubChem CID9039178
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C18H22N2O3/c1-5-23-18(22)16-10-13(3)20(14(16)4)11-17(21)19-15-8-6-7-12(2)9-15/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyIXRYXZKTCUVKMZ-UHFFFAOYSA-N
XLogP3.23
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9159152
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
ethyl 1-[2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]anilino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46584608
ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979192
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81495449
ethyl 2,5-dimethyl-1-[2-oxo-2-[[1-(phenylcarbamoyl)piperidin-4-yl]amino]ethyl]pyrrole-3-carboxylate
CID 46584411
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9271905
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993682
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(3-methylphenyl)acetamide
CID 3321229

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate (CID 9039178) is ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)Nc2cccc(C)c2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate?
The InChIKey is IXRYXZKTCUVKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-23-18(22)16-10-13(3)20(14(16)4)11-17(21)19-15-8-6-7-12(2)9-15/h6-10H,5,11H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 9039178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).