1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H43IN6 — CID 111330905

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111330905) has the molecular formula C23H43IN6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111330905
• Molecular Formula: C23H43IN6
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)CN1CCN(C)CC1)NCCN(CC)c1cccc(C)c1.I
• InChI: InChI=1S/C23H42N6.HI/c1-6-24-23(26-18-21(4)19-28-15-13-27(5)14-16-28)25-11-12-29(7-2)22-10-8-9-20(3)17-22;/h8-10,17,21H,6-7,11-16,18-19H2,1-5H3,(H2,24,25,26);1H
• InChIKey: WOMRQEUERXPHCC-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111330905) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCCN(CC)c1cccc(C)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is WOMRQEUERXPHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6.HI/c1-6-24-23(26-18-21(4)19-28-15-13-27(5)14-16-28)25-11-12-29(7-2)22-10-8-9-20(3)17-22;/h8-10,17,21H,6-7,11-16,18-19H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 530.54 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111330905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).