1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H37FIN5 — CID 111396452

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111396452) has the molecular formula C25H37FIN5 and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111396452
• Molecular Formula: C25H37FIN5
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1cccc(F)c1.I
• InChI: InChI=1S/C25H36FN5.HI/c1-3-27-25(28-13-12-21-6-4-7-24(26)18-21)29-19-22-8-10-23(11-9-22)20-31-15-5-14-30(2)16-17-31;/h4,6-11,18H,3,5,12-17,19-20H2,1-2H3,(H2,27,28,29);1H
• InChIKey: QECJFRTUXMMQNZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111396452) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1cccc(F)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is QECJFRTUXMMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5.HI/c1-3-27-25(28-13-12-21-6-4-7-24(26)18-21)29-19-22-8-10-23(11-9-22)20-31-15-5-14-30(2)16-17-31;/h4,6-11,18H,3,5,12-17,19-20H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111396452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).