1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H30F2IN5O3 — CID 111922050

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111922050) has the molecular formula C22H30F2IN5O3 and a molecular weight of 577.41 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111922050
• Molecular Formula: C22H30F2IN5O3
• Molecular Weight: 577.41 g/mol
• Exact Mass: 577.14
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OCCOC)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C22H29F2N5O3.HI/c1-25-22(27-14-16-6-5-10-26-20(16)31-13-12-30-2)28-17-9-11-29(15-17)18-7-3-4-8-19(18)32-21(23)24;/h3-8,10,17,21H,9,11-15H2,1-2H3,(H2,25,27,28);1H
• InChIKey: XBKWLWYXDMINAC-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 80.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.41
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111922050) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XBKWLWYXDMINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O3.HI/c1-25-22(27-14-16-6-5-10-26-20(16)31-13-12-30-2)28-17-9-11-29(15-17)18-7-3-4-8-19(18)32-21(23)24;/h3-8,10,17,21H,9,11-15H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 577.41 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111922050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).