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

C22H22ClN3O5 — CID 126234834

IUPAC2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H22ClN3O5/c1-3-26-21(28)17(25-22(26)29)11-14-10-16(23)20(18(12-14)30-4-2)31-13-19(27)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,27)(H,25,29)/b17-11+
InChIKeyBWRUHPPPZDPKRE-GZTJUZNOSA-N
MW443.89 g/mol
LogP3.67
Rot. Bonds8

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

2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126234834) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID126234834
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H22ClN3O5/c1-3-26-21(28)17(25-22(26)29)11-14-10-16(23)20(18(12-14)30-4-2)31-13-19(27)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,27)(H,25,29)/b17-11+
InChIKeyBWRUHPPPZDPKRE-GZTJUZNOSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.67
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-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126181752
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-chloro-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218354
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126245228
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126200906
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
2-[(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126227604
methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404000

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126234834) is 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is BWRUHPPPZDPKRE-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-3-26-21(28)17(25-22(26)29)11-14-10-16(23)20(18(12-14)30-4-2)31-13-19(27)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,27)(H,25,29)/b17-11+.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 443.89 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126234834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).