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

C24H34FIN4O2 — CID 111272584

IUPAC3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-4-26-24(28(2)17-18-5-8-21(31-3)9-6-18)27-16-19-7-10-23(22(25)15-19)29-13-11-20(30)12-14-29;/h5-10,15,20,30H,4,11-14,16-17H2,1-3H3,(H,26,27);1H
InChIKeyRQLAQCHPBQXQCC-UHFFFAOYSA-N
MW556.46 g/mol
LogP4.01
Rot. Bonds7

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

3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111272584) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111272584
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-4-26-24(28(2)17-18-5-8-21(31-3)9-6-18)27-16-19-7-10-23(22(25)15-19)29-13-11-20(30)12-14-29;/h5-10,15,20,30H,4,11-14,16-17H2,1-3H3,(H,26,27);1H
InChIKeyRQLAQCHPBQXQCC-UHFFFAOYSA-N
XLogP4.01
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.01
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'}, {'alert_name': 'iodine', '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
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
CID 111367917
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419437
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
CID 111068451
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923
3-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421145
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
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111272584) is 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is RQLAQCHPBQXQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-4-26-24(28(2)17-18-5-8-21(31-3)9-6-18)27-16-19-7-10-23(22(25)15-19)29-13-11-20(30)12-14-29;/h5-10,15,20,30H,4,11-14,16-17H2,1-3H3,(H,26,27);1H.
What are the key properties of 3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 4.01, 7 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-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111272584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).