3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine

C24H32F2N4O2 — CID 111419437

IUPAC3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)CCOc1ccccc1F
InChIInChI=1S/C24H32F2N4O2/c1-3-27-24(29(2)14-15-32-23-7-5-4-6-20(23)25)28-17-18-8-9-22(21(26)16-18)30-12-10-19(31)11-13-30/h4-9,16,19,31H,3,10-15,17H2,1-2H3,(H,27,28)
InChIKeyQQIMUCXWXZYPGU-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.40
Rot. Bonds8

About 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine

3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine (PubChem CID 111419437) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
PubChem CID111419437
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)CCOc1ccccc1F
InChIInChI=1S/C24H32F2N4O2/c1-3-27-24(29(2)14-15-32-23-7-5-4-6-20(23)25)28-17-18-8-9-22(21(26)16-18)30-12-10-19(31)11-13-30/h4-9,16,19,31H,3,10-15,17H2,1-2H3,(H,27,28)
InChIKeyQQIMUCXWXZYPGU-UHFFFAOYSA-N
XLogP3.40
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307665
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272584
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
CID 111367917
3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
CID 111068451
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984929
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982547
3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111520772
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine (CID 111419437) is 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)CCOc1ccccc1F.
What is the InChIKey of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine?
The InChIKey is QQIMUCXWXZYPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-3-27-24(29(2)14-15-32-23-7-5-4-6-20(23)25)28-17-18-8-9-22(21(26)16-18)30-12-10-19(31)11-13-30/h4-9,16,19,31H,3,10-15,17H2,1-2H3,(H,27,28).
What are the key properties of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine?
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine has a molecular weight of 446.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine is sourced from PubChem (CID 111419437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).