2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C22H34IN5O — CID 111591632

About 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111591632) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111591632
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-17-8-10-18(11-9-17)20-26-19(15-28-20)14-24-21(23-4)25-16-22(2,3)27-12-6-5-7-13-27;/h8-11,15H,5-7,12-14,16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: VMCJCJQTMHCUNE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111591632) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is VMCJCJQTMHCUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-17-8-10-18(11-9-17)20-26-19(15-28-20)14-24-21(23-4)25-16-22(2,3)27-12-6-5-7-13-27;/h8-11,15H,5-7,12-14,16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.20, 6 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)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111591632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).