(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one

C21H23N3O3 — CID 136894115

IUPAC(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1OC
InChIInChI=1S/C21H23N3O3/c1-24(2)16-8-5-14(6-9-16)11-17-21(25)23-20(22-17)13-15-7-10-18(26-3)19(12-15)27-4/h5-12H,13H2,1-4H3,(H,22,23,25)/b17-11+
InChIKeyHJNWYDJOOXCRCD-GZTJUZNOSA-N
MW365.43 g/mol
LogP2.88
Rot. Bonds6

About (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one (PubChem CID 136894115) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
PubChem CID136894115
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1OC
InChIInChI=1S/C21H23N3O3/c1-24(2)16-8-5-14(6-9-16)11-17-21(25)23-20(22-17)13-15-7-10-18(26-3)19(12-15)27-4/h5-12H,13H2,1-4H3,(H,22,23,25)/b17-11+
InChIKeyHJNWYDJOOXCRCD-GZTJUZNOSA-N
XLogP2.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894319
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894129
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893159
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895193
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894844
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136894476
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136895379
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136894117

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one (CID 136894115) is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one is COc1ccc(CC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)N2)cc1OC.
What is the InChIKey of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The InChIKey is HJNWYDJOOXCRCD-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-24(2)16-8-5-14(6-9-16)11-17-21(25)23-20(22-17)13-15-7-10-18(26-3)19(12-15)27-4/h5-12H,13H2,1-4H3,(H,22,23,25)/b17-11+.
What are the key properties of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one?
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one has a molecular weight of 365.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).