1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H38IN5O2 — CID 111663678

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111663678) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111663678
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-4-25-23(27-19-24(3,30)22-12-11-20(2)31-22)26-13-8-14-28-15-17-29(18-16-28)21-9-6-5-7-10-21;/h5-7,9-12,30H,4,8,13-19H2,1-3H3,(H2,25,26,27);1H
• InChIKey: GXFDIBQCDFFGGV-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 76.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
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-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111663678) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is GXFDIBQCDFFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-4-25-23(27-19-24(3,30)22-12-11-20(2)31-22)26-13-8-14-28-15-17-29(18-16-28)21-9-6-5-7-10-21;/h5-7,9-12,30H,4,8,13-19H2,1-3H3,(H2,25,26,27);1H.

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

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111663678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).