2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C26H32IN5O2 — CID 111590562

About 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111590562) has the molecular formula C26H32IN5O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111590562
• Molecular Formula: C26H32IN5O2
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C26H31N5O2.HI/c1-19-6-10-21(11-7-19)24-30-23(18-33-24)17-29-26(27-2)28-16-20-8-12-22(13-9-20)25(32)31-14-4-3-5-15-31;/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,29);1H
• InChIKey: MIHAAUYPFYSCMF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	4.76
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-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111590562) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is MIHAAUYPFYSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.HI/c1-19-6-10-21(11-7-19)24-30-23(18-33-24)17-29-26(27-2)28-16-20-8-12-22(13-9-20)25(32)31-14-4-3-5-15-31;/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,29);1H.

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 4.76, 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-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).