(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one

C22H25N3O — CID 136894107

IUPAC(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)17-10-8-16(9-11-17)20-23-19(21(26)24-20)14-15-6-12-18(13-7-15)25(4)5/h6-14H,1-5H3,(H,23,24,26)/b19-14+
InChIKeySPHNUOXFOBLQNH-XMHGGMMESA-N
MW347.46 g/mol
LogP3.97
Rot. Bonds3

About (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one

(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one (PubChem CID 136894107) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
PubChem CID136894107
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)17-10-8-16(9-11-17)20-23-19(21(26)24-20)14-15-6-12-18(13-7-15)25(4)5/h6-14H,1-5H3,(H,23,24,26)/b19-14+
InChIKeySPHNUOXFOBLQNH-XMHGGMMESA-N
XLogP3.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-tert-butylphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894254
2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one
CID 163232697
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373
2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 135504837
(4E)-2-(4-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893529
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135485408
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 137309259
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-phenoxyethyl)-1H-imidazol-5-one
CID 136894131
methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
CID 136698334

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one (CID 136894107) is (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one is CN(C)c1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)NC2=O)cc1.
What is the InChIKey of (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The InChIKey is SPHNUOXFOBLQNH-XMHGGMMESA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,3)17-10-8-16(9-11-17)20-23-19(21(26)24-20)14-15-6-12-18(13-7-15)25(4)5/h6-14H,1-5H3,(H,23,24,26)/b19-14+.
What are the key properties of (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
(4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one has a molecular weight of 347.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).