2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione

C21H18BrN3O4 — CID 43028357

IUPAC2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione
SMILESCC1(c2cccc(Br)c2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H18BrN3O4/c1-21(13-6-4-7-14(22)12-13)19(28)25(20(29)23-21)11-5-10-24-17(26)15-8-2-3-9-16(15)18(24)27/h2-4,6-9,12H,5,10-11H2,1H3,(H,23,29)
InChIKeyWLSRJMGJIRMTJI-UHFFFAOYSA-N
MW456.30 g/mol
LogP2.90
Rot. Bonds5

About 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 43028357) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione
PubChem CID43028357
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione
SMILESCC1(c2cccc(Br)c2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H18BrN3O4/c1-21(13-6-4-7-14(22)12-13)19(28)25(20(29)23-21)11-5-10-24-17(26)15-8-2-3-9-16(15)18(24)27/h2-4,6-9,12H,5,10-11H2,1H3,(H,23,29)
InChIKeyWLSRJMGJIRMTJI-UHFFFAOYSA-N
XLogP2.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]butyl]isoindole-1,3-dione
CID 18266875
3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 4804422
(5S)-3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 7178046
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 25323209
(5R)-3-[2-(3-bromophenoxy)ethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171073
(5R)-5-(3-bromophenyl)-5-methyl-3-[(4-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
CID 7178072
N-benzhydryl-2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2081712
N-benzhydryl-2-[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2081711
4-[[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 6591353
5-(3-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 3596567
4-[[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2117374
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2702065

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione (CID 43028357) is 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione is CC1(c2cccc(Br)c2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is WLSRJMGJIRMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-21(13-6-4-7-14(22)12-13)19(28)25(20(29)23-21)11-5-10-24-17(26)15-8-2-3-9-16(15)18(24)27/h2-4,6-9,12H,5,10-11H2,1H3,(H,23,29).
What are the key properties of 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 456.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 43028357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).