2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide

C21H20IN3O5 — CID 126200906

IUPAC2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20IN3O5/c1-3-29-17-11-13(10-16-20(27)25(2)21(28)24-16)9-15(22)19(17)30-12-18(26)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,28)/b16-10+
InChIKeyQOHSTBDFZQLOCJ-MHWRWJLKSA-N
MW521.31 g/mol
LogP3.23
Rot. Bonds7

About 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126200906) has the molecular formula C21H20IN3O5 and a molecular weight of 521.31 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID126200906
Molecular FormulaC21H20IN3O5
Molecular Weight521.31 g/mol
Exact Mass521.04
IUPAC Name2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20IN3O5/c1-3-29-17-11-13(10-16-20(27)25(2)21(28)24-16)9-15(22)19(17)30-12-18(26)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,28)/b16-10+
InChIKeyQOHSTBDFZQLOCJ-MHWRWJLKSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126198864
2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126052581
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126074989
2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide
CID 126391952
2-[(4E)-4-[[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126236989
2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126141323
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107609
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126197893
2-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 6520725

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126200906) is 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is QOHSTBDFZQLOCJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H20IN3O5/c1-3-29-17-11-13(10-16-20(27)25(2)21(28)24-16)9-15(22)19(17)30-12-18(26)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,28)/b16-10+.
What are the key properties of 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 521.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126200906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).