1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C23H37IN6O — CID 111590282

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590282) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590282
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(C)N1CCN(CC)CC1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-5-24-23(25-15-19(4)29-13-11-28(6-2)12-14-29)26-16-21-17-30-22(27-21)20-9-7-18(3)8-10-20;/h7-10,17,19H,5-6,11-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: MWHBCVSDSCWNIV-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	3.35
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-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590282) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(C)N1CCN(CC)CC1.I.

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

The InChIKey is MWHBCVSDSCWNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-5-24-23(25-15-19(4)29-13-11-28(6-2)12-14-29)26-16-21-17-30-22(27-21)20-9-7-18(3)8-10-20;/h7-10,17,19H,5-6,11-16H2,1-4H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).