3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione

C21H23N3O4 — CID 3377901

IUPAC3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O4/c1-11-6-8-15(9-7-11)21(5)19(27)24(20(28)23-21)10-16(26)18-12(2)17(14(4)25)13(3)22-18/h6-9,22H,10H2,1-5H3,(H,23,28)
InChIKeyIEEBJHQREVHMML-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione

3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 3377901) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID3377901
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O4/c1-11-6-8-15(9-7-11)21(5)19(27)24(20(28)23-21)10-16(26)18-12(2)17(14(4)25)13(3)22-18/h6-9,22H,10H2,1-5H3,(H,23,28)
InChIKeyIEEBJHQREVHMML-UHFFFAOYSA-N
XLogP2.79
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

Pyrrole-2-carboxamide, 4-acetyl-N-benzyl-3,5-dimethyl-
CID 211019
3-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4875718
3-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 16308054
4-acetyl-3-ethyl-5-methyl-N-[2-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 20858607
3-(2-aminoethyl)-5-(3-methyl-2,5-dioxo-1-propylimidazolidin-4-yl)-1H-indole-4,7-dione
CID 24825247
N-[(2S)-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 168119263
1-[5-(2,3-dihydroindole-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 866995
4-acetyl-3,5-dimethyl-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 867003
4-acetyl-N-benzhydryl-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 2091172
ethyl 5-[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2998017
ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 2998951
1-[5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 3238851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (CID 3377901) is 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is IEEBJHQREVHMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-11-6-8-15(9-7-11)21(5)19(27)24(20(28)23-21)10-16(26)18-12(2)17(14(4)25)13(3)22-18/h6-9,22H,10H2,1-5H3,(H,23,28).
What are the key properties of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 381.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 3377901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).