1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H39IN4O3 — CID 111642845

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642845) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642845
• Molecular Formula: C22H39IN4O3
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCC(c1ccc(OC)cc1)N(C)C.I
• InChI: InChI=1S/C22H38N4O3.HI/c1-23-22(24-12-5-13-29-17-18-10-14-28-15-11-18)25-16-21(26(2)3)19-6-8-20(27-4)9-7-19;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: QIIXAUVIJFTEND-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	2.91
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 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642845) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCC(c1ccc(OC)cc1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is QIIXAUVIJFTEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-23-22(24-12-5-13-29-17-18-10-14-28-15-11-18)25-16-21(26(2)3)19-6-8-20(27-4)9-7-19;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).