(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C21H25N3O2 — CID 126236745

IUPAC(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)cc1
InChIInChI=1S/C21H25N3O2/c1-13(2)24-15(4)10-18(16(24)5)11-19-20(25)23(21(26)22-19)12-17-8-6-14(3)7-9-17/h6-11,13H,12H2,1-5H3,(H,22,26)/b19-11+
InChIKeyFKDFHJOLEBLXLG-YBFXNURJSA-N
MW351.45 g/mol
LogP4.09
Rot. Bonds4

About (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126236745) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID126236745
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)cc1
InChIInChI=1S/C21H25N3O2/c1-13(2)24-15(4)10-18(16(24)5)11-19-20(25)23(21(26)22-19)12-17-8-6-14(3)7-9-17/h6-11,13H,12H2,1-5H3,(H,22,26)/b19-11+
InChIKeyFKDFHJOLEBLXLG-YBFXNURJSA-N
XLogP4.09
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1003683
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132542
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873
2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 4097779
methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126248406
(5E)-5-[(2-bromophenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126249726
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 126237751
3-[(4-methylphenyl)methyl]-5-[(2-phenylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 1021327
(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126248234
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 3933086
(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 6376994
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 6524868

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126236745) is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)cc1.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is FKDFHJOLEBLXLG-YBFXNURJSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)24-15(4)10-18(16(24)5)11-19-20(25)23(21(26)22-19)12-17-8-6-14(3)7-9-17/h6-11,13H,12H2,1-5H3,(H,22,26)/b19-11+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 351.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126236745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).