1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C25H36IN5O2 — CID 111403108

About 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403108) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111403108
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCCOC(C)c1ccccc1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-3-26-25(28-14-7-17-32-20(2)22-8-5-4-6-9-22)29-18-21-10-12-23(13-11-21)30-16-15-27-24(31)19-30;/h4-6,8-13,20H,3,7,14-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H
• InChIKey: ZGATVUDPDPZVNI-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403108) is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCCOC(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZGATVUDPDPZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-3-26-25(28-14-7-17-32-20(2)22-8-5-4-6-9-22)29-18-21-10-12-23(13-11-21)30-16-15-27-24(31)19-30;/h4-6,8-13,20H,3,7,14-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H.

What are the key properties of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).