2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C23H39IN4O2 — CID 111620257

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111620257) has the molecular formula C23H39IN4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111620257
• Molecular Formula: C23H39IN4O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCN1CCOCC1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C23H38N4O2.HI/c1-19-7-9-20(10-8-19)22-21(6-5-15-29-22)18-26-23(24-2)25-11-3-4-12-27-13-16-28-17-14-27;/h7-10,21-22H,3-6,11-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: LVFFIPVMNRDDEY-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.36
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-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111620257) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is LVFFIPVMNRDDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2.HI/c1-19-7-9-20(10-8-19)22-21(6-5-15-29-22)18-26-23(24-2)25-11-3-4-12-27-13-16-28-17-14-27;/h7-10,21-22H,3-6,11-18H2,1-2H3,(H2,24,25,26);1H.

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111620257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).