2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H22N2O5 — CID 17393467

IUPAC2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)cccc2C)c1C
InChIInChI=1S/C19H22N2O5/c1-10-7-6-8-11(2)16(10)21-14(22)9-26-19(24)17-12(3)15(13(4)20-17)18(23)25-5/h6-8,20H,9H2,1-5H3,(H,21,22)
InChIKeyXMRNXSJWANWUPD-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.83
Rot. Bonds5

About 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 17393467) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID17393467
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)cccc2C)c1C
InChIInChI=1S/C19H22N2O5/c1-10-7-6-8-11(2)16(10)21-14(22)9-26-19(24)17-12(3)15(13(4)20-17)18(23)25-5/h6-8,20H,9H2,1-5H3,(H,21,22)
InChIKeyXMRNXSJWANWUPD-UHFFFAOYSA-N
XLogP2.83
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4875699
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50804125

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 17393467) is 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)cccc2C)c1C.
What is the InChIKey of 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XMRNXSJWANWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-10-7-6-8-11(2)16(10)21-14(22)9-26-19(24)17-12(3)15(13(4)20-17)18(23)25-5/h6-8,20H,9H2,1-5H3,(H,21,22).
What are the key properties of 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 17393467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).