N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C27H29BrN4O3 — CID 50867024

IUPACN-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29BrN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-14H,6,15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+
InChIKeyWTNJTHQELLLWMS-LPYMAVHISA-N
MW537.46 g/mol
LogP5.31
Rot. Bonds5

About N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 50867024) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID50867024
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC NameN-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29BrN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-14H,6,15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+
InChIKeyWTNJTHQELLLWMS-LPYMAVHISA-N
XLogP5.31
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.31
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-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50867611
2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 50869585
2-[(4E)-4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 50866297
N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50869836
2-[(4E)-2,5-dioxo-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 50864262
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50866960
2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 50860719
2-[(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50867609
2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 50864807
2-[(4E)-2,5-dioxo-4-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 50868327
2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50866260
2-[(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 16797924

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 50867024) is N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is CCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is WTNJTHQELLLWMS-LPYMAVHISA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-14H,6,15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+.
What are the key properties of N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 537.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 50867024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).