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

C22H32F3IN4O — CID 109394792

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide (PubChem CID 109394792) has the molecular formula C22H32F3IN4O and a molecular weight of 552.42 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 109394792
• Molecular Formula: C22H32F3IN4O
• Molecular Weight: 552.42 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC1=CCOCC1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C22H31F3N4O.HI/c1-26-21(27-10-5-17-8-13-30-14-9-17)28-20-6-11-29(12-7-20)16-18-3-2-4-19(15-18)22(23,24)25;/h2-4,8,15,20H,5-7,9-14,16H2,1H3,(H2,26,27,28);1H
• InChIKey: LHXFPDIZKMQZIA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	4.19
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'}, {'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-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide (CID 109394792) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1.I.

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

The InChIKey is LHXFPDIZKMQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O.HI/c1-26-21(27-10-5-17-8-13-30-14-9-17)28-20-6-11-29(12-7-20)16-18-3-2-4-19(15-18)22(23,24)25;/h2-4,8,15,20H,5-7,9-14,16H2,1H3,(H2,26,27,28);1H.

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 552.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 109394792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).