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

C23H38FIN6O2 — CID 111312411

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111312411) has the molecular formula C23H38FIN6O2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111312411
• Molecular Formula: C23H38FIN6O2
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.21
• IUPAC Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCN1CCN(C(C)=O)CC1.I
• InChI: InChI=1S/C23H37FN6O2.HI/c1-3-25-23(26-8-9-28-10-12-29(13-11-28)19(2)31)27-18-22(30-14-16-32-17-15-30)20-4-6-21(24)7-5-20;/h4-7,22H,3,8-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: GAVMGSHQLLKLBB-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111312411) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCN1CCN(C(C)=O)CC1.I.

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

The InChIKey is GAVMGSHQLLKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN6O2.HI/c1-3-25-23(26-8-9-28-10-12-29(13-11-28)19(2)31)27-18-22(30-14-16-32-17-15-30)20-4-6-21(24)7-5-20;/h4-7,22H,3,8-18H2,1-2H3,(H2,25,26,27);1H.

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 576.50 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111312411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).