2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

C22H32IN3O4 — CID 111989746

About 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111989746) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
• PubChem CID: 111989746
• Molecular Formula: C22H32IN3O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)cc1OC1CCCC1)NCC(O)c1ccco1.I
• InChI: InChI=1S/C22H31N3O4.HI/c1-3-23-22(25-15-19(26)20-9-6-12-28-20)24-14-16-10-11-18(27-2)13-21(16)29-17-7-4-5-8-17;/h6,9-13,17,19,26H,3-5,7-8,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: JWFRRTOEYDBOHA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111989746) is 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC1CCCC1)NCC(O)c1ccco1.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?

The InChIKey is JWFRRTOEYDBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-3-23-22(25-15-19(26)20-9-6-12-28-20)24-14-16-10-11-18(27-2)13-21(16)29-17-7-4-5-8-17;/h6,9-13,17,19,26H,3-5,7-8,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?

2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111989746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).