1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

C25H44IN5 — CID 111852871

About 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852871) has the molecular formula C25H44IN5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
• PubChem CID: 111852871
• Molecular Formula: C25H44IN5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.26
• IUPAC Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCCN1CCN(CC)CC1.I
• InChI: InChI=1S/C25H43N5.HI/c1-3-26-24(27-16-10-11-17-30-20-18-29(4-2)19-21-30)28-22-25(14-8-9-15-25)23-12-6-5-7-13-23;/h5-7,12-13H,3-4,8-11,14-22H2,1-2H3,(H2,26,27,28);1H
• InChIKey: LHJIEYIBYKXKKF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852871) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCCN1CCN(CC)CC1.I.

What is the InChIKey of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The InChIKey is LHJIEYIBYKXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5.HI/c1-3-26-24(27-16-10-11-17-30-20-18-29(4-2)19-21-30)28-22-25(14-8-9-15-25)23-12-6-5-7-13-23;/h5-7,12-13H,3-4,8-11,14-22H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 541.57 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).