2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one

C20H20BrN3O — CID 135504837

IUPAC2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCCN(CC)c1ccc(C=C2N=C(c3ccc(Br)cc3)NC2=O)cc1
InChIInChI=1S/C20H20BrN3O/c1-3-24(4-2)17-11-5-14(6-12-17)13-18-20(25)23-19(22-18)15-7-9-16(21)10-8-15/h5-13H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyXEFVANLRIXXVHW-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.21
Rot. Bonds5

About 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one

2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one (PubChem CID 135504837) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one
PubChem CID135504837
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one
SMILESCCN(CC)c1ccc(C=C2N=C(c3ccc(Br)cc3)NC2=O)cc1
InChIInChI=1S/C20H20BrN3O/c1-3-24(4-2)17-11-5-14(6-12-17)13-18-20(25)23-19(22-18)15-7-9-16(21)10-8-15/h5-13H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyXEFVANLRIXXVHW-UHFFFAOYSA-N
XLogP4.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one (CID 135504837) is 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one is CCN(CC)c1ccc(C=C2N=C(c3ccc(Br)cc3)NC2=O)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one?
The InChIKey is XEFVANLRIXXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-3-24(4-2)17-11-5-14(6-12-17)13-18-20(25)23-19(22-18)15-7-9-16(21)10-8-15/h5-13H,3-4H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one?
2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one has a molecular weight of 398.30 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 135504837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).