1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C22H40IN3O4 — CID 111715156

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111715156) has the molecular formula C22H40IN3O4 and a molecular weight of 537.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111715156
• Molecular Formula: C22H40IN3O4
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCCc1ccc(OC)c(OC)c1OC.I
• InChI: InChI=1S/C22H39N3O4.HI/c1-7-23-22(25-15-17(11-13-26)14-16(2)3)24-12-10-18-8-9-19(27-4)21(29-6)20(18)28-5;/h8-9,16-17,26H,7,10-15H2,1-6H3,(H2,23,24,25);1H
• InChIKey: WOVDGOTWDOUMHQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	3.47
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 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111715156) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCc1ccc(OC)c(OC)c1OC.I.

What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is WOVDGOTWDOUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4.HI/c1-7-23-22(25-15-17(11-13-26)14-16(2)3)24-12-10-18-8-9-19(27-4)21(29-6)20(18)28-5;/h8-9,16-17,26H,7,10-15H2,1-6H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 537.48 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111715156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).