1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H38IN3O3 — CID 111121589

About 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111121589) has the molecular formula C21H38IN3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111121589
• Molecular Formula: C21H38IN3O3
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.20
• IUPAC Name: 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)C(C)CC.I
• InChI: InChI=1S/C21H37N3O3.HI/c1-6-17(3)21(4,25)16-24-20(22-13-8-14-27-7-2)23-15-18-9-11-19(26-5)12-10-18;/h9-12,17,25H,6-8,13-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: LNFGRJBLXAGNOV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.57
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-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111121589) is 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)C(C)CC.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is LNFGRJBLXAGNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3.HI/c1-6-17(3)21(4,25)16-24-20(22-13-8-14-27-7-2)23-15-18-9-11-19(26-5)12-10-18;/h9-12,17,25H,6-8,13-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).