1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide

C19H22F4IN3O2 — CID 109460271

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 109460271) has the molecular formula C19H22F4IN3O2 and a molecular weight of 527.30 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109460271
• Molecular Formula: C19H22F4IN3O2
• Molecular Weight: 527.30 g/mol
• Exact Mass: 527.07
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(F)c(F)cc(F)c1F)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C19H21F4N3O2.HI/c1-24-19(25-11-14-17(22)15(20)10-16(21)18(14)23)26-12-5-3-6-13(9-12)28-8-4-7-27-2;/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H2,24,25,26);1H
• InChIKey: MFAILATVEQIPGL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.30
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide (CID 109460271) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(F)c(F)cc(F)c1F)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?

The InChIKey is MFAILATVEQIPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2.HI/c1-24-19(25-11-14-17(22)15(20)10-16(21)18(14)23)26-12-5-3-6-13(9-12)28-8-4-7-27-2;/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.30 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109460271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).