1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C21H29F3IN5O2 — CID 111303844

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111303844) has the molecular formula C21H29F3IN5O2 and a molecular weight of 567.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111303844
• Molecular Formula: C21H29F3IN5O2
• Molecular Weight: 567.39 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C21H28F3N5O2.HI/c1-25-20(27-13-16-7-8-26-19(12-16)31-15-21(22,23)24)28-14-17(18-6-5-11-30-18)29-9-3-2-4-10-29;/h5-8,11-12,17H,2-4,9-10,13-15H2,1H3,(H2,25,27,28);1H
• InChIKey: YOSIUMNFMRZNFE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.39
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111303844) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is YOSIUMNFMRZNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2.HI/c1-25-20(27-13-16-7-8-26-19(12-16)31-15-21(22,23)24)28-14-17(18-6-5-11-30-18)29-9-3-2-4-10-29;/h5-8,11-12,17H,2-4,9-10,13-15H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 567.39 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111303844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).