1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

C21H28IN5O2 — CID 111678939

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111678939) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111678939
• Molecular Formula: C21H28IN5O2
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nc2ccccc2n1C)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C21H27N5O2.HI/c1-15(28-17-9-7-8-16(12-17)27-4)13-23-21(22-2)24-14-20-25-18-10-5-6-11-19(18)26(20)3;/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: RUJAEVGEBRIXST-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (CID 111678939) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc2ccccc2n1C)NCC(C)Oc1cccc(OC)c1.I.

What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is RUJAEVGEBRIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-15(28-17-9-7-8-16(12-17)27-4)13-23-21(22-2)24-14-20-25-18-10-5-6-11-19(18)26(20)3;/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).