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

C24H39IN6O — CID 111584784

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

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584784) has the molecular formula C24H39IN6O and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111584784
• Molecular Formula: C24H39IN6O
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN1CCN(C)CC1c1ccccc1.I
• InChI: InChI=1S/C24H38N6O.HI/c1-5-25-24(27-17-21-16-22(19(2)3)28-31-21)26-12-9-13-30-15-14-29(4)18-23(30)20-10-7-6-8-11-20;/h6-8,10-11,16,19,23H,5,9,12-15,17-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: JFTNIQKMUHHOHK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	3.85
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 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584784) is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN1CCN(C)CC1c1ccccc1.I.

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

The InChIKey is JFTNIQKMUHHOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O.HI/c1-5-25-24(27-17-21-16-22(19(2)3)28-31-21)26-12-9-13-30-15-14-29(4)18-23(30)20-10-7-6-8-11-20;/h6-8,10-11,16,19,23H,5,9,12-15,17-18H2,1-4H3,(H2,25,26,27);1H.

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

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).