1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C22H27F2IN6O — CID 111921340

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111921340) has the molecular formula C22H27F2IN6O and a molecular weight of 556.40 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111921340
• Molecular Formula: C22H27F2IN6O
• Molecular Weight: 556.40 g/mol
• Exact Mass: 556.13
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc2ccccc2[nH]1)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C22H26F2N6O.HI/c1-25-22(26-12-10-20-28-16-6-2-3-7-17(16)29-20)27-15-11-13-30(14-15)18-8-4-5-9-19(18)31-21(23)24;/h2-9,15,21H,10-14H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: HPLKRKSGIGKYTQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 77.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.40
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111921340) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nc2ccccc2[nH]1)NC1CCN(c2ccccc2OC(F)F)C1.I.

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

The InChIKey is HPLKRKSGIGKYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O.HI/c1-25-22(26-12-10-20-28-16-6-2-3-7-17(16)29-20)27-15-11-13-30(14-15)18-8-4-5-9-19(18)31-21(23)24;/h2-9,15,21H,10-14H2,1H3,(H,28,29)(H2,25,26,27);1H.

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 556.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111921340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).