2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C21H21BrN4O3 — CID 2921591

IUPAC2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1
InChIInChI=1S/C21H21BrN4O3/c1-13-4-7-15(8-5-13)23-19(27)12-26-20(28)17(24-21(26)29)11-14-6-9-18(25(2)3)16(22)10-14/h4-11H,12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyWSOHBUZJWMQPOZ-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2921591) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID2921591
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1
InChIInChI=1S/C21H21BrN4O3/c1-13-4-7-15(8-5-13)23-19(27)12-26-20(28)17(24-21(26)29)11-14-6-9-18(25(2)3)16(22)10-14/h4-11H,12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyWSOHBUZJWMQPOZ-UHFFFAOYSA-N
XLogP3.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126029584
2-[(4E)-4-[[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126241298
4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126029364
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[(4E)-2,5-dioxo-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 50864262
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
N-(4-methoxyphenyl)-2-[(4Z)-4-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126229568
2-[(4E)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 2301163
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126024998
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030388
2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126023485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 2921591) is 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1.
What is the InChIKey of 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is WSOHBUZJWMQPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-13-4-7-15(8-5-13)23-19(27)12-26-20(28)17(24-21(26)29)11-14-6-9-18(25(2)3)16(22)10-14/h4-11H,12H2,1-3H3,(H,23,27)(H,24,29).
What are the key properties of 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 457.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2921591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).