1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C21H34F3IN4O — CID 111969094

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111969094) has the molecular formula C21H34F3IN4O and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111969094
• Molecular Formula: C21H34F3IN4O
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cc(C)ccc1OC)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C21H33F3N4O.HI/c1-16-4-5-19(29-3)18(14-16)7-11-27-20(25-2)26-10-6-17-8-12-28(13-9-17)15-21(22,23)24;/h4-5,14,17H,6-13,15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: UJUGJVFKJATZLC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111969094) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1cc(C)ccc1OC)NCCC1CCN(CC(F)(F)F)CC1.I.

What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The InChIKey is UJUGJVFKJATZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O.HI/c1-16-4-5-19(29-3)18(14-16)7-11-27-20(25-2)26-10-6-17-8-12-28(13-9-17)15-21(22,23)24;/h4-5,14,17H,6-13,15H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111969094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).