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

C24H41IN6O — CID 111412887

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412887) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111412887
• Molecular Formula: C24H41IN6O
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCCN1CCN(CC)CC1.I
• InChI: InChI=1S/C24H40N6O.HI/c1-3-25-24(26-13-5-6-14-29-18-16-28(4-2)17-19-29)27-20-21-9-11-22(12-10-21)30-15-7-8-23(30)31;/h9-12H,3-8,13-20H2,1-2H3,(H2,25,26,27);1H
• InChIKey: NOSOJUHXRBUMPL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412887) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCCN1CCN(CC)CC1.I.

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

The InChIKey is NOSOJUHXRBUMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-3-25-24(26-13-5-6-14-29-18-16-28(4-2)17-19-29)27-20-21-9-11-22(12-10-21)30-15-7-8-23(30)31;/h9-12H,3-8,13-20H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).