2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C22H19N3O5 — CID 126236343

IUPAC2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESC#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-3-12-30-16-10-8-15(9-11-16)13-18-21(27)25(22(28)24-18)14-20(26)23-17-6-4-5-7-19(17)29-2/h1,4-11,13H,12,14H2,2H3,(H,23,26)(H,24,28)/b18-13+
InChIKeyBZDWJHRIHRGMQY-QGOAFFKASA-N
MW405.41 g/mol
LogP2.24
Rot. Bonds7

About 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126236343) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID126236343
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESC#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-3-12-30-16-10-8-15(9-11-16)13-18-21(27)25(22(28)24-18)14-20(26)23-17-6-4-5-7-19(17)29-2/h1,4-11,13H,12,14H2,2H3,(H,23,26)(H,24,28)/b18-13+
InChIKeyBZDWJHRIHRGMQY-QGOAFFKASA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.24
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-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126260380
N-(2-methoxyphenyl)-2-[(4E)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126236866
2-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126244729
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4654642
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126257287
N-(2-methoxyphenyl)-2-[(4E)-4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126246862
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 7457874
N-(2-methoxyphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17354273
2-[(4E)-4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126238903
2-[2-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234651
2-[(4E)-2,5-dioxo-4-[(2,4,6-trimethylphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126238859
2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234998

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126236343) is 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1.
What is the InChIKey of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is BZDWJHRIHRGMQY-QGOAFFKASA-N. The full InChI is InChI=1S/C22H19N3O5/c1-3-12-30-16-10-8-15(9-11-16)13-18-21(27)25(22(28)24-18)14-20(26)23-17-6-4-5-7-19(17)29-2/h1,4-11,13H,12,14H2,2H3,(H,23,26)(H,24,28)/b18-13+.
What are the key properties of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 405.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126236343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).