1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C22H41IN4O2 — CID 111715265

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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715265) has the molecular formula C22H41IN4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
• PubChem CID: 111715265
• Molecular Formula: C22H41IN4O2
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.23
• IUPAC Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCC(c1ccc(OC)cc1)N(C)C.I
• InChI: InChI=1S/C22H40N4O2.HI/c1-7-23-22(24-15-18(12-13-27)14-17(2)3)25-16-21(26(4)5)19-8-10-20(28-6)11-9-19;/h8-11,17-18,21,27H,7,12-16H2,1-6H3,(H2,23,24,25);1H
• InChIKey: WSJHJAJXTGNJLX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	3.52
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 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715265) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCC(c1ccc(OC)cc1)N(C)C.I.

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

The InChIKey is WSJHJAJXTGNJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2.HI/c1-7-23-22(24-15-18(12-13-27)14-17(2)3)25-16-21(26(4)5)19-8-10-20(28-6)11-9-19;/h8-11,17-18,21,27H,7,12-16H2,1-6H3,(H2,23,24,25);1H.

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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 520.50 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).