2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C23H26N4O4 — CID 126107842

IUPAC2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)c1
InChIInChI=1S/C23H26N4O4/c1-16-7-6-8-17(13-16)24-20(28)15-27-22(29)19(25-23(27)30)14-18-9-10-21(31-18)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,28)(H,25,30)/b19-14+
InChIKeyYNUHRYNXKNQWDS-XMHGGMMESA-N
MW422.49 g/mol
LogP3.50
Rot. Bonds5

About 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126107842) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID126107842
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)c1
InChIInChI=1S/C23H26N4O4/c1-16-7-6-8-17(13-16)24-20(28)15-27-22(29)19(25-23(27)30)14-18-9-10-21(31-18)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,28)(H,25,30)/b19-14+
InChIKeyYNUHRYNXKNQWDS-XMHGGMMESA-N
XLogP3.50
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.50
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'}

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Related Compounds

2-[(4E)-2,5-dioxo-4-[(5-piperidin-1-ylfuran-2-yl)methylidene]imidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126221060
4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
N-(3-methylphenyl)-2-[(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7943296
N-(3-methylphenyl)-2-[4-[(4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3372624
N-(3-methylphenyl)-2-[(4Z)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126113515
2-[(4E)-4-[(4-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112477
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6045074
2-[(4E)-4-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103145
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126241746
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-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126154508

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126107842) is 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)c1.
What is the InChIKey of 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is YNUHRYNXKNQWDS-XMHGGMMESA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-7-6-8-17(13-16)24-20(28)15-27-22(29)19(25-23(27)30)14-18-9-10-21(31-18)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,28)(H,25,30)/b19-14+.
What are the key properties of 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126107842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).