2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C21H40IN5O2 — CID 111652503

About 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111652503) has the molecular formula C21H40IN5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111652503
• Molecular Formula: C21H40IN5O2
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N(C)C)NCCN(C)CCCOC.I
• InChI: InChI=1S/C21H39N5O2.HI/c1-7-22-21(23-13-15-26(4)14-10-16-27-5)24-17-19(25(2)3)18-11-8-9-12-20(18)28-6;/h8-9,11-12,19H,7,10,13-17H2,1-6H3,(H2,22,23,24);1H
• InChIKey: WWXRCFLDEQYULQ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111652503) is 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N(C)C)NCCN(C)CCCOC.I.

What is the InChIKey of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The InChIKey is WWXRCFLDEQYULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2.HI/c1-7-22-21(23-13-15-26(4)14-10-16-27-5)24-17-19(25(2)3)18-11-8-9-12-20(18)28-6;/h8-9,11-12,19H,7,10,13-17H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.44, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).