1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C17H20ClF2IN4O2 — CID 111708814

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111708814) has the molecular formula C17H20ClF2IN4O2 and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111708814
• Molecular Formula: C17H20ClF2IN4O2
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.03
• IUPAC Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OC)n1)NCc1cc(Cl)ccc1OC(F)F.I
• InChI: InChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-10-13-4-3-5-15(24-13)25-2)22-9-11-8-12(18)6-7-14(11)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,22,23);1H
• InChIKey: AKWNNTJCOZJXSZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111708814) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)n1)NCc1cc(Cl)ccc1OC(F)F.I.

What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is AKWNNTJCOZJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-10-13-4-3-5-15(24-13)25-2)22-9-11-8-12(18)6-7-14(11)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.73 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).