1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide

C23H39FIN5O2 — CID 111311983

About 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111311983) has the molecular formula C23H39FIN5O2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111311983
• Molecular Formula: C23H39FIN5O2
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCN1CCC(O)CC1.I
• InChI: InChI=1S/C23H38FN5O2.HI/c1-2-25-23(26-10-3-11-28-12-8-21(30)9-13-28)27-18-22(29-14-16-31-17-15-29)19-4-6-20(24)7-5-19;/h4-7,21-22,30H,2-3,8-18H2,1H3,(H2,25,26,27);1H
• InChIKey: CTVAHYLACHXUJF-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111311983) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCN1CCC(O)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is CTVAHYLACHXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2.HI/c1-2-25-23(26-10-3-11-28-12-8-21(30)9-13-28)27-18-22(29-14-16-31-17-15-29)19-4-6-20(24)7-5-19;/h4-7,21-22,30H,2-3,8-18H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 563.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111311983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).