1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C24H33IN6O2 — CID 111924542

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111924542) has the molecular formula C24H33IN6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111924542
• Molecular Formula: C24H33IN6O2
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.17
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc2ccccc2[nH]1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C24H32N6O2.HI/c1-25-24(26-11-6-9-23-28-21-7-4-5-8-22(21)29-23)27-17-10-12-30(16-17)18-13-19(31-2)15-20(14-18)32-3;/h4-5,7-8,13-15,17H,6,9-12,16H2,1-3H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: PHZDTHZLXAIBBD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 86.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111924542) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nc2ccccc2[nH]1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The InChIKey is PHZDTHZLXAIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.HI/c1-25-24(26-11-6-9-23-28-21-7-4-5-8-22(21)29-23)27-17-10-12-30(16-17)18-13-19(31-2)15-20(14-18)32-3;/h4-5,7-8,13-15,17H,6,9-12,16H2,1-3H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).