1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C25H38IN5O2 — CID 111403556

About 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403556) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111403556
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOC(C)c1ccccc1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-4-26-25(27-13-8-15-32-21(3)23-9-6-5-7-10-23)29-18-22-11-12-24(28-17-22)30-14-16-31-20(2)19-30;/h5-7,9-12,17,20-21H,4,8,13-16,18-19H2,1-3H3,(H2,26,27,29);1H
• InChIKey: KPMUGBQNFDPOFU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403556) is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOC(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The InChIKey is KPMUGBQNFDPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-4-26-25(27-13-8-15-32-21(3)23-9-6-5-7-10-23)29-18-22-11-12-24(28-17-22)30-14-16-31-20(2)19-30;/h5-7,9-12,17,20-21H,4,8,13-16,18-19H2,1-3H3,(H2,26,27,29);1H.

What are the key properties of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).