3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one

C21H28N2O2 — CID 177380412

IUPAC3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCCCC3)=C(O)C2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-5-7-17(8-6-16)18-13-20(24)19(21(25)14-18)15-22-9-12-23-10-3-2-4-11-23/h5-8,15,18,24H,2-4,9-14H2,1H3/b22-15+
InChIKeyBSPXOXHHJSZBBO-PXLXIMEGSA-N
MW340.47 g/mol
LogP3.81
Rot. Bonds5

About 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 177380412) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID177380412
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCCCC3)=C(O)C2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-5-7-17(8-6-16)18-13-20(24)19(21(25)14-18)15-22-9-12-23-10-3-2-4-11-23/h5-8,15,18,24H,2-4,9-14H2,1H3/b22-15+
InChIKeyBSPXOXHHJSZBBO-PXLXIMEGSA-N
XLogP3.81
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 177380412) is 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one is Cc1ccc(C2CC(=O)C(/C=N/CCN3CCCCC3)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is BSPXOXHHJSZBBO-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-5-7-17(8-6-16)18-13-20(24)19(21(25)14-18)15-22-9-12-23-10-3-2-4-11-23/h5-8,15,18,24H,2-4,9-14H2,1H3/b22-15+.
What are the key properties of 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 177380412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).