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

C24H41IN4O — CID 111620763

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620763) has the molecular formula C24H41IN4O and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111620763
• Molecular Formula: C24H41IN4O
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCCN(C(C)C)C1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C24H40N4O.HI/c1-18(2)28-13-5-7-20(17-28)15-26-24(25-4)27-16-22-8-6-14-29-23(22)21-11-9-19(3)10-12-21;/h9-12,18,20,22-23H,5-8,13-17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: HVYUEVFNEQQNNX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111620763) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCCN(C(C)C)C1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is HVYUEVFNEQQNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.HI/c1-18(2)28-13-5-7-20(17-28)15-26-24(25-4)27-16-22-8-6-14-29-23(22)21-11-9-19(3)10-12-21;/h9-12,18,20,22-23H,5-8,13-17H2,1-4H3,(H2,25,26,27);1H.

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 528.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).