1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C22H28IN5O2 — CID 109461767

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109461767) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109461767
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-23-22(26-18-10-6-11-19(14-18)29-13-7-12-28-2)25-16-21-24-15-20(27-21)17-8-4-3-5-9-17;/h3-6,8-11,14-15H,7,12-13,16H2,1-2H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: LTMQBETYTYOLBE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 109461767) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is LTMQBETYTYOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-23-22(26-18-10-6-11-19(14-18)29-13-7-12-28-2)25-16-21-24-15-20(27-21)17-8-4-3-5-9-17;/h3-6,8-11,14-15H,7,12-13,16H2,1-2H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109461767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).