1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C22H28IN5O2 — CID 109460733

About 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109460733) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109460733
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1-n1ccnc1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-23-22(26-19-8-5-9-20(15-19)29-14-6-13-28-2)25-16-18-7-3-4-10-21(18)27-12-11-24-17-27;/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H2,23,25,26);1H
• InChIKey: RSFOSBVDUUHJML-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.09
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-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109460733) is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1-n1ccnc1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

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

What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).