1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H26F2IN5O — CID 111866383

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111866383) has the molecular formula C22H26F2IN5O and a molecular weight of 541.38 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111866383
• Molecular Formula: C22H26F2IN5O
• Molecular Weight: 541.38 g/mol
• Exact Mass: 541.12
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nccn1Cc1ccccc1)NCc1ccccc1OC(F)F.I
• InChI: InChI=1S/C22H25F2N5O.HI/c1-25-22(28-15-18-9-5-6-10-19(18)30-21(23)24)27-12-11-20-26-13-14-29(20)16-17-7-3-2-4-8-17;/h2-10,13-14,21H,11-12,15-16H2,1H3,(H2,25,27,28);1H
• InChIKey: GEFBVAGRMFFZPF-UHFFFAOYSA-N
• XLogP: 4.06
• 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	541.38
LogP ≤ 5	4.06
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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111866383) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)NCc1ccccc1OC(F)F.I.

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

The InChIKey is GEFBVAGRMFFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O.HI/c1-25-22(28-15-18-9-5-6-10-19(18)30-21(23)24)27-12-11-20-26-13-14-29(20)16-17-7-3-2-4-8-17;/h2-10,13-14,21H,11-12,15-16H2,1H3,(H2,25,27,28);1H.

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

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 541.38 g/mol, XLogP of 4.06, 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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111866383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).