1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H39IN6O2 — CID 111409728

About 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409728) has the molecular formula C22H39IN6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409728
• Molecular Formula: C22H39IN6O2
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C22H38N6O2.HI/c1-3-23-22(25-8-5-14-29-18-20-6-4-15-30-20)26-17-19-7-9-24-21(16-19)28-12-10-27(2)11-13-28;/h7,9,16,20H,3-6,8,10-15,17-18H2,1-2H3,(H2,23,25,26);1H
• InChIKey: ULENQKMCOFYHGU-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 74.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409728) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCOCC1CCCO1.I.

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

The InChIKey is ULENQKMCOFYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2.HI/c1-3-23-22(25-8-5-14-29-18-20-6-4-15-30-20)26-17-19-7-9-24-21(16-19)28-12-10-27(2)11-13-28;/h7,9,16,20H,3-6,8,10-15,17-18H2,1-2H3,(H2,23,25,26);1H.

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

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).