3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one

C20H20N2O2 — CID 146459318

IUPAC3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C20H20N2O2/c1-14-6-5-9-17(22-14)12-21-13-18-19(23)10-16(11-20(18)24)15-7-3-2-4-8-15/h2-9,13,16,23H,10-12H2,1H3/b21-13+
InChIKeyAMFOXBCDQYBDQS-FYJGNVAPSA-N
MW320.39 g/mol
LogP3.92
Rot. Bonds4

About 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 146459318) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
PubChem CID146459318
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C20H20N2O2/c1-14-6-5-9-17(22-14)12-21-13-18-19(23)10-16(11-20(18)24)15-7-3-2-4-8-15/h2-9,13,16,23H,10-12H2,1H3/b21-13+
InChIKeyAMFOXBCDQYBDQS-FYJGNVAPSA-N
XLogP3.92
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one (CID 146459318) is 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one is Cc1cccc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1.
What is the InChIKey of 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is AMFOXBCDQYBDQS-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-6-5-9-17(22-14)12-21-13-18-19(23)10-16(11-20(18)24)15-7-3-2-4-8-15/h2-9,13,16,23H,10-12H2,1H3/b21-13+.
What are the key properties of 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 320.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 146459318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).