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

C21H23N3O2 — CID 136894129

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1
InChIInChI=1S/C21H23N3O2/c1-24(2)17-9-4-16(5-10-17)14-19-21(25)23-20(22-19)13-8-15-6-11-18(26-3)12-7-15/h4-7,9-12,14H,8,13H2,1-3H3,(H,22,23,25)/b19-14+
InChIKeyBAQDSDGBQCWCQJ-XMHGGMMESA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds6

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

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136894129) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
PubChem CID136894129
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1
InChIInChI=1S/C21H23N3O2/c1-24(2)17-9-4-16(5-10-17)14-19-21(25)23-20(22-19)13-8-15-6-11-18(26-3)12-7-15/h4-7,9-12,14H,8,13H2,1-3H3,(H,22,23,25)/b19-14+
InChIKeyBAQDSDGBQCWCQJ-XMHGGMMESA-N
XLogP3.26
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-phenoxyethyl)-1H-imidazol-5-one
CID 136894131
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 136894115
(4Z)-2-[2-(4-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893446
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136894117
(4E)-2-[2-(4-methoxyphenyl)ethyl]-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893228
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895394
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 137221885
(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 136893825

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one (CID 136894129) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one is COc1ccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is BAQDSDGBQCWCQJ-XMHGGMMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-24(2)17-9-4-16(5-10-17)14-19-21(25)23-20(22-19)13-8-15-6-11-18(26-3)12-7-15/h4-7,9-12,14H,8,13H2,1-3H3,(H,22,23,25)/b19-14+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 349.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136894129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).