1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C23H40FIN4O — CID 111173808

About 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide

1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111173808) has the molecular formula C23H40FIN4O and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide
• PubChem CID: 111173808
• Molecular Formula: C23H40FIN4O
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC(C)CCCC(C)C.I
• InChI: InChI=1S/C23H39FN4O.HI/c1-5-25-23(27-18(4)8-6-7-17(2)3)26-16-19-9-10-22(21(24)15-19)28-13-11-20(29)12-14-28;/h9-10,15,17-18,20,29H,5-8,11-14,16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: OMSUWFMCHCQBAM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111173808) is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC(C)CCCC(C)C.I.

What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide?

The InChIKey is OMSUWFMCHCQBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN4O.HI/c1-5-25-23(27-18(4)8-6-7-17(2)3)26-16-19-9-10-22(21(24)15-19)28-13-11-20(29)12-14-28;/h9-10,15,17-18,20,29H,5-8,11-14,16H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide?

1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 534.50 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111173808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).