1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C19H33F3IN5O — CID 111837733

About 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111837733) has the molecular formula C19H33F3IN5O and a molecular weight of 531.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111837733
• Molecular Formula: C19H33F3IN5O
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCN(C)CC(F)(F)F.I
• InChI: InChI=1S/C19H32F3N5O.HI/c1-3-23-18(24-9-12-26(2)15-19(20,21)22)25-14-16(17-8-7-13-28-17)27-10-5-4-6-11-27;/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: QOQYTOSWUMKIEB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111837733) is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCN(C)CC(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?

The InChIKey is QOQYTOSWUMKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5O.HI/c1-3-23-18(24-9-12-26(2)15-19(20,21)22)25-14-16(17-8-7-13-28-17)27-10-5-4-6-11-27;/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111837733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).