1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C21H32IN3O3 — CID 111399994

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111399994) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111399994
• Molecular Formula: C21H32IN3O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C21H31N3O3.HI/c1-4-22-21(23-12-6-13-25-16-20-7-5-14-26-20)24-15-18-8-10-19(11-9-18)27-17(2)3;/h5,7-11,14,17H,4,6,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: AQCBPJZQWJDFMT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111399994) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCCOCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is AQCBPJZQWJDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.HI/c1-4-22-21(23-12-6-13-25-16-20-7-5-14-26-20)24-15-18-8-10-19(11-9-18)27-17(2)3;/h5,7-11,14,17H,4,6,12-13,15-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111399994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).