4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C23H25BrN2O3 — CID 44508398

IUPAC4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C23H25BrN2O3/c1-15-5-7-16(8-6-15)20-19(21(27)17-9-11-18(24)12-10-17)22(28)23(29)26(20)14-4-13-25(2)3/h5-12,19-20H,4,13-14H2,1-3H3
InChIKeyOGAMKPHJXLSLMY-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.66
Rot. Bonds7

About 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 44508398) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID44508398
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C23H25BrN2O3/c1-15-5-7-16(8-6-15)20-19(21(27)17-9-11-18(24)12-10-17)22(28)23(29)26(20)14-4-13-25(2)3/h5-12,19-20H,4,13-14H2,1-3H3
InChIKeyOGAMKPHJXLSLMY-UHFFFAOYSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)pyrrolidine-2,3-dione
CID 4757490
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 4056654
1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5212401
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754234
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione
CID 5054634

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 44508398) is 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OGAMKPHJXLSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-15-5-7-16(8-6-15)20-19(21(27)17-9-11-18(24)12-10-17)22(28)23(29)26(20)14-4-13-25(2)3/h5-12,19-20H,4,13-14H2,1-3H3.
What are the key properties of 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44508398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).