1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C18H25BrIN3O3 — CID 111671469

About 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671469) has the molecular formula C18H25BrIN3O3 and a molecular weight of 538.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671469
• Molecular Formula: C18H25BrIN3O3
• Molecular Weight: 538.22 g/mol
• Exact Mass: 537.01
• IUPAC Name: 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCOc1cccc(Br)c1.I
• InChI: InChI=1S/C18H24BrN3O3.HI/c1-3-20-17(22-13-18(2,23)16-8-5-10-25-16)21-9-11-24-15-7-4-6-14(19)12-15;/h4-8,10,12,23H,3,9,11,13H2,1-2H3,(H2,20,21,22);1H
• InChIKey: CGRAGHGVQFZMMQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.22
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671469) is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCOc1cccc(Br)c1.I.

What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is CGRAGHGVQFZMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3.HI/c1-3-20-17(22-13-18(2,23)16-8-5-10-25-16)21-9-11-24-15-7-4-6-14(19)12-15;/h4-8,10,12,23H,3,9,11,13H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 538.22 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).