2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C21H28F3IN6 — CID 111268416

About 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268416) has the molecular formula C21H28F3IN6 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111268416
• Molecular Formula: C21H28F3IN6
• Molecular Weight: 548.40 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cccnc1N1CCN(C)CC1.I
• InChI: InChI=1S/C21H27F3N6.HI/c1-25-20(27-14-16-5-3-7-18(13-16)21(22,23)24)28-15-17-6-4-8-26-19(17)30-11-9-29(2)10-12-30;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,25,27,28);1H
• InChIKey: KTOFCZRHNUDACV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.40
LogP ≤ 5	3.34
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 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268416) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cccnc1N1CCN(C)CC1.I.

What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is KTOFCZRHNUDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6.HI/c1-25-20(27-14-16-5-3-7-18(13-16)21(22,23)24)28-15-17-6-4-8-26-19(17)30-11-9-29(2)10-12-30;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).