(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C21H23N3O2 — CID 50854678

IUPAC(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20-19(22-21(26)24(20)15-16-7-3-1-4-8-16)13-17-11-12-23(14-17)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,22,26)/b19-13+
InChIKeyADIOORCOYUOFDC-CPNJWEJPSA-N
MW349.43 g/mol
LogP4.09
Rot. Bonds4

About (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50854678) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID50854678
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20-19(22-21(26)24(20)15-16-7-3-1-4-8-16)13-17-11-12-23(14-17)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,22,26)/b19-13+
InChIKeyADIOORCOYUOFDC-CPNJWEJPSA-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 ≤ 500349.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 50854719
2-[(4E)-4-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50854766
(5E)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 68648545
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 50854130
(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50854621
(5E)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126213828
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 44713943
3-benzyl-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1006186
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854866
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 50854678) is (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is O=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is ADIOORCOYUOFDC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20-19(22-21(26)24(20)15-16-7-3-1-4-8-16)13-17-11-12-23(14-17)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,22,26)/b19-13+.
What are the key properties of (5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 349.43 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)-3-benzyl-5-[(1-cyclohexylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50854678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).