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

C27H28N4O3 — CID 21380513

IUPAC2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)cc1
InChIInChI=1S/C27H28N4O3/c1-16-9-11-22(12-10-16)28-25(32)15-30-26(33)23(29-27(30)34)14-21-13-18(3)31(20(21)5)24-8-6-7-17(2)19(24)4/h6-14H,15H2,1-5H3,(H,28,32)(H,29,34)/b23-14+
InChIKeyGJLGYSHAYROSIX-OEAKJJBVSA-N
MW456.55 g/mol
LogP4.55
Rot. Bonds5

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

2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 21380513) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID21380513
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)cc1
InChIInChI=1S/C27H28N4O3/c1-16-9-11-22(12-10-16)28-25(32)15-30-26(33)23(29-27(30)34)14-21-13-18(3)31(20(21)5)24-8-6-7-17(2)19(24)4/h6-14H,15H2,1-5H3,(H,28,32)(H,29,34)/b23-14+
InChIKeyGJLGYSHAYROSIX-OEAKJJBVSA-N
XLogP4.55
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

2-[(4E)-4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103476
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
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-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 4639750
2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126108279
(5Z)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5453121
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 126237751
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540
2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 4097779
2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126225153
N-(4-chlorophenyl)-2-[(4E)-4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 6392131
N-(4-chlorophenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632724

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 21380513) is 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)cc1.
What is the InChIKey of 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is GJLGYSHAYROSIX-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16-9-11-22(12-10-16)28-25(32)15-30-26(33)23(29-27(30)34)14-21-13-18(3)31(20(21)5)24-8-6-7-17(2)19(24)4/h6-14H,15H2,1-5H3,(H,28,32)(H,29,34)/b23-14+.
What are the key properties of 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 21380513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).