1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C24H27IN4O3 — CID 111590992

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590992) has the molecular formula C24H27IN4O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590992
• Molecular Formula: C24H27IN4O3
• Molecular Weight: 546.41 g/mol
• Exact Mass: 546.11
• IUPAC Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NCC1(c2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C24H26N4O3.HI/c1-16-3-5-17(6-4-16)22-28-19(13-29-22)12-26-23(25-2)27-14-24(9-10-24)18-7-8-20-21(11-18)31-15-30-20;/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H2,25,26,27);1H
• InChIKey: LCVBSAPTNPZTBT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590992) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NCC1(c2ccc3c(c2)OCO3)CC1.I.

What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is LCVBSAPTNPZTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.HI/c1-16-3-5-17(6-4-16)22-28-19(13-29-22)12-26-23(25-2)27-14-24(9-10-24)18-7-8-20-21(11-18)31-15-30-20;/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 546.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).