2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one

C17H21FN2O2 — CID 146459601

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2cccc(F)c2)CC1=O
InChIInChI=1S/C17H21FN2O2/c1-20(2)7-6-19-11-15-16(21)9-13(10-17(15)22)12-4-3-5-14(18)8-12/h3-5,8,11,13,21H,6-7,9-10H2,1-2H3/b19-11+
InChIKeyFISGANLPTRYLNJ-YBFXNURJSA-N
MW304.37 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one

2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 146459601) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID146459601
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2cccc(F)c2)CC1=O
InChIInChI=1S/C17H21FN2O2/c1-20(2)7-6-19-11-15-16(21)9-13(10-17(15)22)12-4-3-5-14(18)8-12/h3-5,8,11,13,21H,6-7,9-10H2,1-2H3/b19-11+
InChIKeyFISGANLPTRYLNJ-YBFXNURJSA-N
XLogP2.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.72
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

2-[2-(dimethylamino)ethyliminomethyl]-5-(2-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459544
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 146459274
5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 146459550
2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
CID 170281741
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one
CID 146459628
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
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-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 146459601) is 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2cccc(F)c2)CC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is FISGANLPTRYLNJ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-20(2)7-6-19-11-15-16(21)9-13(10-17(15)22)12-4-3-5-14(18)8-12/h3-5,8,11,13,21H,6-7,9-10H2,1-2H3/b19-11+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 304.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146459601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).