1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H29IN4O — CID 111938024

About 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111938024) has the molecular formula C24H29IN4O and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111938024
• Molecular Formula: C24H29IN4O
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Cn2ccccc2=O)cc1)NCc1ccc(C)cc1C.I
• InChI: InChI=1S/C24H28N4O.HI/c1-18-7-12-22(19(2)14-18)16-27-24(25-3)26-15-20-8-10-21(11-9-20)17-28-13-5-4-6-23(28)29;/h4-14H,15-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: NROXGYFIFBFGRC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 58.42 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	516.43
LogP ≤ 5	4.00
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111938024) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(Cn2ccccc2=O)cc1)NCc1ccc(C)cc1C.I.

What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NROXGYFIFBFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.HI/c1-18-7-12-22(19(2)14-18)16-27-24(25-3)26-15-20-8-10-21(11-9-20)17-28-13-5-4-6-23(28)29;/h4-14H,15-17H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111938024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).