1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C22H30IN5O2 — CID 109461161

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109461161) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109461161
• Molecular Formula: C22H30IN5O2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc2ccccc2[nH]1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H29N5O2.HI/c1-23-22(25-17-8-5-9-18(16-17)29-15-7-14-28-2)24-13-6-12-21-26-19-10-3-4-11-20(19)27-21;/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: RXFZPVNROMCRDY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.22
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-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109461161) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nc2ccccc2[nH]1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The InChIKey is RXFZPVNROMCRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-23-22(25-17-8-5-9-18(16-17)29-15-7-14-28-2)24-13-6-12-21-26-19-10-3-4-11-20(19)27-21;/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109461161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).