2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

C23H22BrN3O5 — CID 126138520

IUPAC2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
SMILESC=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H22BrN3O5/c1-3-10-27-22(29)18(26-23(27)30)12-15-11-17(24)21(19(13-15)31-4-2)32-14-20(28)25-16-8-6-5-7-9-16/h3,5-9,11-13H,1,4,10,14H2,2H3,(H,25,28)(H,26,30)/b18-12+
InChIKeyZBNPXKWNICGZCH-LDADJPATSA-N
MW500.35 g/mol
LogP3.94
Rot. Bonds9

About 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126138520) has the molecular formula C23H22BrN3O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
PubChem CID126138520
Molecular FormulaC23H22BrN3O5
Molecular Weight500.35 g/mol
Exact Mass499.07
IUPAC Name2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
SMILESC=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H22BrN3O5/c1-3-10-27-22(29)18(26-23(27)30)12-15-11-17(24)21(19(13-15)31-4-2)32-14-20(28)25-16-8-6-5-7-9-16/h3,5-9,11-13H,1,4,10,14H2,2H3,(H,25,28)(H,26,30)/b18-12+
InChIKeyZBNPXKWNICGZCH-LDADJPATSA-N
XLogP3.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
2-[2-bromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126249226
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
2-[2-bromo-6-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126198864
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126154456
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126108919
2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126200906
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126143627
2-[(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250583

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (CID 126138520) is 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is ZBNPXKWNICGZCH-LDADJPATSA-N. The full InChI is InChI=1S/C23H22BrN3O5/c1-3-10-27-22(29)18(26-23(27)30)12-15-11-17(24)21(19(13-15)31-4-2)32-14-20(28)25-16-8-6-5-7-9-16/h3,5-9,11-13H,1,4,10,14H2,2H3,(H,25,28)(H,26,30)/b18-12+.
What are the key properties of 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 500.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126138520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).