[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate

C20H26N2O3 — CID 8530122

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(N(C)C)c2)c(C)n1C(C)C
InChIInChI=1S/C20H26N2O3/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-25-20(24)16-8-7-9-17(11-16)21(5)6/h7-11,13H,12H2,1-6H3
InChIKeyQVEFHPKIMVXIJK-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.79
Rot. Bonds6

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 8530122) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID8530122
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(N(C)C)c2)c(C)n1C(C)C
InChIInChI=1S/C20H26N2O3/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-25-20(24)16-8-7-9-17(11-16)21(5)6/h7-11,13H,12H2,1-6H3
InChIKeyQVEFHPKIMVXIJK-UHFFFAOYSA-N
XLogP3.79
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518984
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944083
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42984343
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662927
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 8530122) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate is Cc1cc(C(=O)COC(=O)c2cccc(N(C)C)c2)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is QVEFHPKIMVXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-25-20(24)16-8-7-9-17(11-16)21(5)6/h7-11,13H,12H2,1-6H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 342.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 8530122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).