(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one

C21H23N3O2 — CID 6531440

IUPAC(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one
SMILESCC1=NC(=O)/C(=C\c2cccc(N)c2)N1c1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H23N3O2/c1-12(2)17-11-18(13(3)8-20(17)25)24-14(4)23-21(26)19(24)10-15-6-5-7-16(22)9-15/h5-12,25H,22H2,1-4H3/b19-10+
InChIKeyMPMNHAXIKNLTKH-VXLYETTFSA-N
MW349.43 g/mol
LogP4.21
Rot. Bonds3

About (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one

(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one (PubChem CID 6531440) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one
PubChem CID6531440
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one
SMILESCC1=NC(=O)/C(=C\c2cccc(N)c2)N1c1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H23N3O2/c1-12(2)17-11-18(13(3)8-20(17)25)24-14(4)23-21(26)19(24)10-15-6-5-7-16(22)9-15/h5-12,25H,22H2,1-4H3/b19-10+
InChIKeyMPMNHAXIKNLTKH-VXLYETTFSA-N
XLogP4.21
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one?
The IUPAC name of (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one (CID 6531440) is (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one.
What is the SMILES notation for (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one?
The canonical SMILES for (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one is CC1=NC(=O)/C(=C\c2cccc(N)c2)N1c1cc(C(C)C)c(O)cc1C.
What is the InChIKey of (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one?
The InChIKey is MPMNHAXIKNLTKH-VXLYETTFSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12(2)17-11-18(13(3)8-20(17)25)24-14(4)23-21(26)19(24)10-15-6-5-7-16(22)9-15/h5-12,25H,22H2,1-4H3/b19-10+.
What are the key properties of (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one?
(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one has a molecular weight of 349.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 6531440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).