1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C21H26F3IN4O2 — CID 111871076

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871076) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871076
• Molecular Formula: C21H26F3IN4O2
• Molecular Weight: 550.36 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1ccc(OCC2CC2)nc1.I
• InChI: InChI=1S/C21H25F3N4O2.HI/c1-25-20(27-10-15-4-7-18(8-5-15)30-14-21(22,23)24)28-12-17-6-9-19(26-11-17)29-13-16-2-3-16;/h4-9,11,16H,2-3,10,12-14H2,1H3,(H2,25,27,28);1H
• InChIKey: PWYFNZRLPMVBRO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.36
LogP ≤ 5	4.29
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871076) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1ccc(OCC2CC2)nc1.I.

What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PWYFNZRLPMVBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-25-20(27-10-15-4-7-18(8-5-15)30-14-21(22,23)24)28-12-17-6-9-19(26-11-17)29-13-16-2-3-16;/h4-9,11,16H,2-3,10,12-14H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).