1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H30F3IN6 — CID 111420294

About 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420294) has the molecular formula C22H30F3IN6 and a molecular weight of 562.42 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111420294
• Molecular Formula: C22H30F3IN6
• Molecular Weight: 562.42 g/mol
• Exact Mass: 562.15
• IUPAC Name: 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C22H29F3N6.HI/c1-3-26-21(28-14-17-4-7-19(8-5-17)22(23,24)25)29-16-18-6-9-20(27-15-18)31-12-10-30(2)11-13-31;/h4-9,15H,3,10-14,16H2,1-2H3,(H2,26,28,29);1H
• InChIKey: IAFRGUOKKZCKMA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	3.73
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-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420294) is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCc1ccc(C(F)(F)F)cc1.I.

What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is IAFRGUOKKZCKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6.HI/c1-3-26-21(28-14-17-4-7-19(8-5-17)22(23,24)25)29-16-18-6-9-20(27-15-18)31-12-10-30(2)11-13-31;/h4-9,15H,3,10-14,16H2,1-2H3,(H2,26,28,29);1H.

What are the key properties of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).