4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

C19H31F3IN5O — CID 111132814

About 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111132814) has the molecular formula C19H31F3IN5O and a molecular weight of 529.39 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111132814
• Molecular Formula: C19H31F3IN5O
• Molecular Weight: 529.39 g/mol
• Exact Mass: 529.15
• IUPAC Name: 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(c2ccccc2OC)CC1.I
• InChI: InChI=1S/C19H30F3N5O.HI/c1-23-18(24-9-6-10-25(2)15-19(20,21)22)27-13-11-26(12-14-27)16-7-4-5-8-17(16)28-3;/h4-5,7-8H,6,9-15H2,1-3H3,(H,23,24);1H
• InChIKey: QJSFBCYSPMHHSI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (CID 111132814) is 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(c2ccccc2OC)CC1.I.

What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is QJSFBCYSPMHHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O.HI/c1-23-18(24-9-6-10-25(2)15-19(20,21)22)27-13-11-26(12-14-27)16-7-4-5-8-17(16)28-3;/h4-5,7-8H,6,9-15H2,1-3H3,(H,23,24);1H.

What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?

4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111132814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).