2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C23H38IN3O3 — CID 111409194

About 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409194) has the molecular formula C23H38IN3O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409194
• Molecular Formula: C23H38IN3O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCC1(c2ccccc2C)CCOCC1.I
• InChI: InChI=1S/C23H37N3O3.HI/c1-19-7-3-4-9-21(19)23(10-15-27-16-11-23)18-26-22(24-2)25-12-6-13-28-17-20-8-5-14-29-20;/h3-4,7,9,20H,5-6,8,10-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: FKIBRGROJVVHGM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	3.41
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 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409194) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC1(c2ccccc2C)CCOCC1.I.

What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is FKIBRGROJVVHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3.HI/c1-19-7-3-4-9-21(19)23(10-15-27-16-11-23)18-26-22(24-2)25-12-6-13-28-17-20-8-5-14-29-20;/h3-4,7,9,20H,5-6,8,10-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).