1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C23H29FIN5O — CID 111685009

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111685009) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111685009
• Molecular Formula: C23H29FIN5O
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.14
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nccn1Cc1ccccc1)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C23H28FN5O.HI/c1-18(30-21-11-7-6-10-20(21)24)16-28-23(25-2)27-13-12-22-26-14-15-29(22)17-19-8-4-3-5-9-19;/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H2,25,27,28);1H
• InChIKey: STGKJCIYVCMMEM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111685009) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)NCC(C)Oc1ccccc1F.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is STGKJCIYVCMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-18(30-21-11-7-6-10-20(21)24)16-28-23(25-2)27-13-12-22-26-14-15-29(22)17-19-8-4-3-5-9-19;/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111685009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).