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

C23H29IN4O — CID 111620231

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

1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620231) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620231
• Molecular Formula: C23H29IN4O
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.14
• IUPAC Name: 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C#N)c1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C23H28N4O.HI/c1-17-8-10-20(11-9-17)22-21(7-4-12-28-22)16-27-23(25-2)26-15-19-6-3-5-18(13-19)14-24;/h3,5-6,8-11,13,21-22H,4,7,12,15-16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: UNEKPBSIYBPEJG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.32
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 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620231) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C#N)c1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is UNEKPBSIYBPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-17-8-10-20(11-9-17)22-21(7-4-12-28-22)16-27-23(25-2)26-15-19-6-3-5-18(13-19)14-24;/h3,5-6,8-11,13,21-22H,4,7,12,15-16H2,1-2H3,(H2,25,26,27);1H.

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

1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).