2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide

C22H21BrN2O3 — CID 15577957

IUPAC2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
SMILESCC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O3/c1-14-21(15(2)26)19(12-20(27)24-18-10-8-17(23)9-11-18)22(28)25(14)13-16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,24,27)
InChIKeyCQNMNUMCYQTJRC-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.30
Rot. Bonds6

About 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide

2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide (PubChem CID 15577957) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
PubChem CID15577957
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
SMILESCC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O3/c1-14-21(15(2)26)19(12-20(27)24-18-10-8-17(23)9-11-18)22(28)25(14)13-16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,24,27)
InChIKeyCQNMNUMCYQTJRC-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892399
2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide
CID 75118516
N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703549
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
2-[(1S)-3-benzyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 31056559
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
2-[(3R)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 53240006
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
N-(4-bromophenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 60902471
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide (CID 15577957) is 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide is CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide?
The InChIKey is CQNMNUMCYQTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14-21(15(2)26)19(12-20(27)24-18-10-8-17(23)9-11-18)22(28)25(14)13-16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide?
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide has a molecular weight of 441.33 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 15577957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).