[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate

C17H20N2O3 — CID 7554474

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cccn2C)c(C)c1
InChIInChI=1S/C17H20N2O3/c1-11-8-12(2)16(13(3)9-11)18-15(20)10-22-17(21)14-6-5-7-19(14)4/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyYRJXQCJZZKRUTO-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.75
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7554474) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7554474
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cccn2C)c(C)c1
InChIInChI=1S/C17H20N2O3/c1-11-8-12(2)16(13(3)9-11)18-15(20)10-22-17(21)14-6-5-7-19(14)4/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyYRJXQCJZZKRUTO-UHFFFAOYSA-N
XLogP2.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-phenylbenzoate
CID 7554635
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284492
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8740721
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate (CID 7554474) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2cccn2C)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is YRJXQCJZZKRUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-12(2)16(13(3)9-11)18-15(20)10-22-17(21)14-6-5-7-19(14)4/h5-9H,10H2,1-4H3,(H,18,20).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).