2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C24H22BrN3O5 — CID 126110992

IUPAC2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESC#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC
InChIInChI=1S/C24H22BrN3O5/c1-4-9-33-21-13-18(25)16(12-20(21)32-5-2)11-19-23(30)28(24(31)27-19)14-22(29)26-17-8-6-7-15(3)10-17/h1,6-8,10-13H,5,9,14H2,2-3H3,(H,26,29)(H,27,31)/b19-11+
InChIKeyGRLZCCNHSABABU-YBFXNURJSA-N
MW512.36 g/mol
LogP3.70
Rot. Bonds8

About 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126110992) has the molecular formula C24H22BrN3O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID126110992
Molecular FormulaC24H22BrN3O5
Molecular Weight512.36 g/mol
Exact Mass511.07
IUPAC Name2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESC#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC
InChIInChI=1S/C24H22BrN3O5/c1-4-9-33-21-13-18(25)16(12-20(21)32-5-2)11-19-23(30)28(24(31)27-19)14-22(29)26-17-8-6-7-15(3)10-17/h1,6-8,10-13H,5,9,14H2,2-3H3,(H,26,29)(H,27,31)/b19-11+
InChIKeyGRLZCCNHSABABU-YBFXNURJSA-N
XLogP3.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 92959528
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[(4E)-4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126111344
2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126113956
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101768
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101650
2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416
2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 3949031
2-[(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6036572
2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 3689113
2-[(4E)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126114285
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103687

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126110992) is 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC.
What is the InChIKey of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is GRLZCCNHSABABU-YBFXNURJSA-N. The full InChI is InChI=1S/C24H22BrN3O5/c1-4-9-33-21-13-18(25)16(12-20(21)32-5-2)11-19-23(30)28(24(31)27-19)14-22(29)26-17-8-6-7-15(3)10-17/h1,6-8,10-13H,5,9,14H2,2-3H3,(H,26,29)(H,27,31)/b19-11+.
What are the key properties of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 512.36 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126110992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).