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

C22H32IN3O3 — CID 111672867

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

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672867) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111672867
• Molecular Formula: C22H32IN3O3
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC1CCCC1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C22H31N3O3.HI/c1-3-23-21(25-16-22(2,26)20-13-8-14-27-20)24-15-17-9-4-7-12-19(17)28-18-10-5-6-11-18;/h4,7-9,12-14,18,26H,3,5-6,10-11,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: XHJBSUBHQFIXGM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.18
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 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672867) is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC1CCCC1)NCC(C)(O)c1ccco1.I.

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

The InChIKey is XHJBSUBHQFIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-3-23-21(25-16-22(2,26)20-13-8-14-27-20)24-15-17-9-4-7-12-19(17)28-18-10-5-6-11-18;/h4,7-9,12-14,18,26H,3,5-6,10-11,15-16H2,1-2H3,(H2,23,24,25);1H.

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

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).