N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C20H21ClN4O3 — CID 6392131

IUPACN-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C20H21ClN4O3/c1-4-24-12(2)9-14(13(24)3)10-17-19(27)25(20(28)23-17)11-18(26)22-16-7-5-15(21)6-8-16/h5-10H,4,11H2,1-3H3,(H,22,26)(H,23,28)/b17-10+
InChIKeyLWIUPWLNUHDDIE-LICLKQGHSA-N
MW400.87 g/mol
LogP3.31
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 6392131) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID6392131
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C20H21ClN4O3/c1-4-24-12(2)9-14(13(24)3)10-17-19(27)25(20(28)23-17)11-18(26)22-16-7-5-15(21)6-8-16/h5-10H,4,11H2,1-3H3,(H,22,26)(H,23,28)/b17-10+
InChIKeyLWIUPWLNUHDDIE-LICLKQGHSA-N
XLogP3.31
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632724
2-[4-[(5-chloro-2-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 4587173
N-(4-chlorophenyl)-2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632719
(5E)-3-(4-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 838584
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
2-[(4Z)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 16632702
2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126029915
2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 1229450
2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1210035
2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 21380513
2-[4-[[4-(4-chlorophenyl)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 77425794
2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1210420

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 6392131) is N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is CCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is LWIUPWLNUHDDIE-LICLKQGHSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-4-24-12(2)9-14(13(24)3)10-17-19(27)25(20(28)23-17)11-18(26)22-16-7-5-15(21)6-8-16/h5-10H,4,11H2,1-3H3,(H,22,26)(H,23,28)/b17-10+.
What are the key properties of N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 400.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 6392131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).