2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H37IN6O — CID 109430580

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109430580) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109430580
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCCCN1CCN(C)CC1c1ccccc1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-5-24-23(26-16-22-27-18(2)19(3)30-22)25-12-9-13-29-15-14-28(4)17-21(29)20-10-7-6-8-11-20;/h6-8,10-11,21H,5,9,12-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: RWGXXFFSZSNWQX-UHFFFAOYSA-N
• XLogP: 3.34
• 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	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109430580) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCCN1CCN(C)CC1c1ccccc1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is RWGXXFFSZSNWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-5-24-23(26-16-22-27-18(2)19(3)30-22)25-12-9-13-29-15-14-28(4)17-21(29)20-10-7-6-8-11-20;/h6-8,10-11,21H,5,9,12-17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109430580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).