1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H27F3IN3O3 — CID 111672345

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111672345) has the molecular formula C20H27F3IN3O3 and a molecular weight of 541.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111672345
• Molecular Formula: C20H27F3IN3O3
• Molecular Weight: 541.35 g/mol
• Exact Mass: 541.10
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C20H26F3N3O3.HI/c1-3-24-18(26-13-19(2,27)17-5-4-10-29-17)25-11-15-6-8-16(9-7-15)12-28-14-20(21,22)23;/h4-10,27H,3,11-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: YCIPVPWFCNXGJQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111672345) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(C)(O)c1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YCIPVPWFCNXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.HI/c1-3-24-18(26-13-19(2,27)17-5-4-10-29-17)25-11-15-6-8-16(9-7-15)12-28-14-20(21,22)23;/h4-10,27H,3,11-14H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111672345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).