2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide

C19H24ClFIN3O2 — CID 136701220

About 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 136701220) has the molecular formula C19H24ClFIN3O2 and a molecular weight of 507.78 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
• PubChem CID: 136701220
• Molecular Formula: C19H24ClFIN3O2
• Molecular Weight: 507.78 g/mol
• Exact Mass: 507.06
• IUPAC Name: 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
• SMILES: C=C(C)CN/C(=N/CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1.I
• InChI: InChI=1S/C19H23ClFN3O2.HI/c1-13(2)11-23-19(22-8-7-15-4-3-9-26-15)24-12-18(25)14-5-6-16(20)17(21)10-14;/h3-6,9-10,18,25H,1,7-8,11-12H2,2H3,(H2,22,23,24);1H
• InChIKey: LUVTWVNEJAVJKP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
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 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 136701220) is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(=N/CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1.I.

What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?

The InChIKey is LUVTWVNEJAVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2.HI/c1-13(2)11-23-19(22-8-7-15-4-3-9-26-15)24-12-18(25)14-5-6-16(20)17(21)10-14;/h3-6,9-10,18,25H,1,7-8,11-12H2,2H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?

2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 507.78 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 136701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).