1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H37FIN5O2 — CID 111408476

About 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408476) has the molecular formula C22H37FIN5O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111408476
• Molecular Formula: C22H37FIN5O2
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCN1CCN(c2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C22H36FN5O2.HI/c1-24-22(25-9-3-16-29-18-21-4-2-17-30-21)26-10-11-27-12-14-28(15-13-27)20-7-5-19(23)6-8-20;/h5-8,21H,2-4,9-18H2,1H3,(H2,24,25,26);1H
• InChIKey: UFSFQTFNUBHADD-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408476) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCN1CCN(c2ccc(F)cc2)CC1.I.

What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is UFSFQTFNUBHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O2.HI/c1-24-22(25-9-3-16-29-18-21-4-2-17-30-21)26-10-11-27-12-14-28(15-13-27)20-7-5-19(23)6-8-20;/h5-8,21H,2-4,9-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).