2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C25H20BrN3O4 — CID 3433210

IUPAC2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1
InChIInChI=1S/C25H20BrN3O4/c1-16-7-10-18(11-8-16)27-23(30)15-33-22-12-9-17(13-20(22)26)14-21-24(31)29(25(32)28-21)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,27,30)(H,28,32)
InChIKeyYLCXCGFTJRKTFB-UHFFFAOYSA-N
MW506.36 g/mol
LogP4.87
Rot. Bonds6

About 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 3433210) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID3433210
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC Name2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1
InChIInChI=1S/C25H20BrN3O4/c1-16-7-10-18(11-8-16)27-23(30)15-33-22-12-9-17(13-20(22)26)14-21-24(31)29(25(32)28-21)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,27,30)(H,28,32)
InChIKeyYLCXCGFTJRKTFB-UHFFFAOYSA-N
XLogP4.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126173692
2-[2-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4553785
2-[(4E)-4-[[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126241298
2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126225810
2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051577
2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126370719
2-[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 2925783
2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126235383
2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126383163
2-[2-bromo-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126065147
2-[(5E)-5-[[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136975
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126207087

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 3433210) is 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1.
What is the InChIKey of 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YLCXCGFTJRKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-16-7-10-18(11-8-16)27-23(30)15-33-22-12-9-17(13-20(22)26)14-21-24(31)29(25(32)28-21)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,27,30)(H,28,32).
What are the key properties of 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 506.36 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3433210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).