1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C20H35F2IN4O2 — CID 111692213

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111692213) has the molecular formula C20H35F2IN4O2 and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111692213
• Molecular Formula: C20H35F2IN4O2
• Molecular Weight: 528.43 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OC)c(OC(F)F)c1.I
• InChI: InChI=1S/C20H34F2N4O2.HI/c1-14(2)26(15(3)4)11-7-10-24-20(23-5)25-13-16-8-9-17(27-6)18(12-16)28-19(21)22;/h8-9,12,14-15,19H,7,10-11,13H2,1-6H3,(H2,23,24,25);1H
• InChIKey: HOVAMFCZDAVSBP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111692213) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OC)c(OC(F)F)c1.I.

What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is HOVAMFCZDAVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N4O2.HI/c1-14(2)26(15(3)4)11-7-10-24-20(23-5)25-13-16-8-9-17(27-6)18(12-16)28-19(21)22;/h8-9,12,14-15,19H,7,10-11,13H2,1-6H3,(H2,23,24,25);1H.

What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111692213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).