(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one

C17H21N3O2 — CID 136801827

IUPAC(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
SMILESCc1ccc(/C=C2/N=C(N3CCC[C@@H](CO)C3)NC2=O)cc1
InChIInChI=1S/C17H21N3O2/c1-12-4-6-13(7-5-12)9-15-16(22)19-17(18-15)20-8-2-3-14(10-20)11-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3,(H,18,19,22)/b15-9+/t14-/m1/s1
InChIKeyFUTXWLHZIYPGQM-UWZYDCLUSA-N
MW299.37 g/mol
LogP1.53
Rot. Bonds2

About (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136801827) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136801827
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
SMILESCc1ccc(/C=C2/N=C(N3CCC[C@@H](CO)C3)NC2=O)cc1
InChIInChI=1S/C17H21N3O2/c1-12-4-6-13(7-5-12)9-15-16(22)19-17(18-15)20-8-2-3-14(10-20)11-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3,(H,18,19,22)/b15-9+/t14-/m1/s1
InChIKeyFUTXWLHZIYPGQM-UWZYDCLUSA-N
XLogP1.53
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one (CID 136801827) is (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one is Cc1ccc(/C=C2/N=C(N3CCC[C@@H](CO)C3)NC2=O)cc1.
What is the InChIKey of (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is FUTXWLHZIYPGQM-UWZYDCLUSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-4-6-13(7-5-12)9-15-16(22)19-17(18-15)20-8-2-3-14(10-20)11-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3,(H,18,19,22)/b15-9+/t14-/m1/s1.
What are the key properties of (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 299.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136801827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).