2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

C25H42IN7 — CID 111280460

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111280460) has the molecular formula C25H42IN7 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111280460
• Molecular Formula: C25H42IN7
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C25H41N7.HI/c1-4-26-25(28-14-10-16-32-23(3)21-22(2)29-32)27-13-8-9-15-30-17-19-31(20-18-30)24-11-6-5-7-12-24;/h5-7,11-12,21H,4,8-10,13-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: XXPPBJFUWVGFBP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 60.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	3.67
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111280460) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CCN(c2ccccc2)CC1.I.

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

The InChIKey is XXPPBJFUWVGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7.HI/c1-4-26-25(28-14-10-16-32-23(3)21-22(2)29-32)27-13-8-9-15-30-17-19-31(20-18-30)24-11-6-5-7-12-24;/h5-7,11-12,21H,4,8-10,13-20H2,1-3H3,(H2,26,27,28);1H.

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

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 567.56 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111280460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).