1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C16H27F3IN3O — CID 109393913

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 109393913) has the molecular formula C16H27F3IN3O and a molecular weight of 461.31 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
• PubChem CID: 109393913
• Molecular Formula: C16H27F3IN3O
• Molecular Weight: 461.31 g/mol
• Exact Mass: 461.12
• IUPAC Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC1=CCOCC1)NC1CCCC(C(F)(F)F)C1.I
• InChI: InChI=1S/C16H26F3N3O.HI/c1-20-15(21-8-5-12-6-9-23-10-7-12)22-14-4-2-3-13(11-14)16(17,18)19;/h6,13-14H,2-5,7-11H2,1H3,(H2,20,21,22);1H
• InChIKey: UMLUKJMSLAVJQR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 109393913) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC1CCCC(C(F)(F)F)C1.I.

What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The InChIKey is UMLUKJMSLAVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O.HI/c1-20-15(21-8-5-12-6-9-23-10-7-12)22-14-4-2-3-13(11-14)16(17,18)19;/h6,13-14H,2-5,7-11H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 461.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 109393913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).