1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H37F3IN5O — CID 111856807

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856807) has the molecular formula C22H37F3IN5O and a molecular weight of 571.47 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111856807
• Molecular Formula: C22H37F3IN5O
• Molecular Weight: 571.47 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN1CCN(CC(C)CN/C(=N\C)NCc2ccc(COCC(F)(F)F)cc2)CC1.I
• InChI: InChI=1S/C22H36F3N5O.HI/c1-4-29-9-11-30(12-10-29)15-18(2)13-27-21(26-3)28-14-19-5-7-20(8-6-19)16-31-17-22(23,24)25;/h5-8,18H,4,9-17H2,1-3H3,(H2,26,27,28);1H
• InChIKey: RJGHZXRMHDEPGS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	3.32
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856807) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCc2ccc(COCC(F)(F)F)cc2)CC1.I.

What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RJGHZXRMHDEPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5O.HI/c1-4-29-9-11-30(12-10-29)15-18(2)13-27-21(26-3)28-14-19-5-7-20(8-6-19)16-31-17-22(23,24)25;/h5-8,18H,4,9-17H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.47 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).