1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C22H39IN4O2 — CID 111651959

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111651959) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111651959
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C)CCCOC)NCC1(c2ccccc2C)CCOCC1.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-19-8-5-6-9-20(19)22(10-16-28-17-11-22)18-25-21(23-2)24-12-14-26(3)13-7-15-27-4;/h5-6,8-9H,7,10-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: YVHZAFMXWZXUFY-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111651959) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC1(c2ccccc2C)CCOCC1.I.

What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is YVHZAFMXWZXUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-19-8-5-6-9-20(19)22(10-16-28-17-11-22)18-25-21(23-2)24-12-14-26(3)13-7-15-27-4;/h5-6,8-9H,7,10-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111651959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).