5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

C19H24FN3O2 — CID 135473390

IUPAC5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(F)cc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H24FN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+
InChIKeySFXKSQDEQICJJJ-LPYMAVHISA-N
MW345.42 g/mol
LogP2.06
Rot. Bonds5

About 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135473390) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135473390
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(F)cc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H24FN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+
InChIKeySFXKSQDEQICJJJ-LPYMAVHISA-N
XLogP2.06
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-2-{[(2-piperazin-1-ylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135418632
5-(4-Chlorophenyl)-2-{[(2-piperazin-1-ylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135426150
2-({[2-(Morpholin-4-yl)ethyl]amino}methylidene)-5-phenylcyclohexane-1,3-dione
CID 135399196
5-(4-Methylphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135403263
2-[2-(Dimethylamino)ethyliminomethyl]-5-(2-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459544
2-[2-(Dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 146459603
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methylphenyl)cyclohex-2-en-1-one
CID 154938192
3-Hydroxy-5-(4-methylphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one
CID 177380411
3-Hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one
CID 177380412
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methylphenyl)cyclohex-2-en-1-one
CID 177380413
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 177380415

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135473390) is 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccc(F)cc2)CC(O)=C1/C=N/CCN1CCNCC1.
What is the InChIKey of 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is SFXKSQDEQICJJJ-LPYMAVHISA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+.
What are the key properties of 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 345.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135473390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).