2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H28IN5O — CID 111553364

About 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553364) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553364
• Molecular Formula: C22H28IN5O
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C)c1ccccc1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H27N5O.HI/c1-23-22(24-14-9-15-27(2)20-12-7-4-8-13-20)25-16-19-17-28-21(26-19)18-10-5-3-6-11-18;/h3-8,10-13,17H,9,14-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: HIZMJVLHNBQNCZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553364) is 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)c1ccccc1)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is HIZMJVLHNBQNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-23-22(24-14-9-15-27(2)20-12-7-4-8-13-20)25-16-19-17-28-21(26-19)18-10-5-3-6-11-18;/h3-8,10-13,17H,9,14-16H2,1-2H3,(H2,23,24,25);1H.

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

2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).