1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H26F2IN5O2 — CID 111951554

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951554) has the molecular formula C18H26F2IN5O2 and a molecular weight of 509.34 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111951554
• Molecular Formula: C18H26F2IN5O2
• Molecular Weight: 509.34 g/mol
• Exact Mass: 509.11
• IUPAC Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C18H25F2N5O2.HI/c1-11-14(12(2)25(4)24-11)10-23-18(21-3)22-9-13-6-7-15(26-5)16(8-13)27-17(19)20;/h6-8,17H,9-10H2,1-5H3,(H2,21,22,23);1H
• InChIKey: DBJSICQCALSDOX-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951554) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is DBJSICQCALSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2.HI/c1-11-14(12(2)25(4)24-11)10-23-18(21-3)22-9-13-6-7-15(26-5)16(8-13)27-17(19)20;/h6-8,17H,9-10H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 509.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).