ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C21H19N3O5 — CID 16632824

IUPACethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-2-29-20(27)15-8-10-16(11-9-15)22-18(25)13-24-19(26)17(23-21(24)28)12-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,22,25)(H,23,28)/b17-12-
InChIKeyOCWZELAQGVXHNC-ATVHPVEESA-N
MW393.40 g/mol
LogP2.39
Rot. Bonds6

About ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632824) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632824
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Nameethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-2-29-20(27)15-8-10-16(11-9-15)22-18(25)13-24-19(26)17(23-21(24)28)12-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,22,25)(H,23,28)/b17-12-
InChIKeyOCWZELAQGVXHNC-ATVHPVEESA-N
XLogP2.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.39
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

ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632850
ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
CID 16632842
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632852
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632836
2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 16632905
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
N-(4-ethoxyphenyl)-2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632796
2-[4-[[4-(4-chlorophenyl)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 77425794
2-[(4Z)-4-[(3-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 16632810
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 16632824) is ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is OCWZELAQGVXHNC-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-29-20(27)15-8-10-16(11-9-15)22-18(25)13-24-19(26)17(23-21(24)28)12-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,22,25)(H,23,28)/b17-12-.
What are the key properties of ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 393.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).