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

C21H32IN5O3 — CID 111671665

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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111671665) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111671665
• Molecular Formula: C21H32IN5O3
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C21H31N5O3.HI/c1-4-22-20(25-15-21(3,27)18-6-5-10-29-18)24-13-17-7-8-19(23-12-17)26-9-11-28-16(2)14-26;/h5-8,10,12,16,27H,4,9,11,13-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: ALPZLUPANAXHOM-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 95.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111671665) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC(C)(O)c1ccco1.I.

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

The InChIKey is ALPZLUPANAXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-4-22-20(25-15-21(3,27)18-6-5-10-29-18)24-13-17-7-8-19(23-12-17)26-9-11-28-16(2)14-26;/h5-8,10,12,16,27H,4,9,11,13-15H2,1-3H3,(H2,22,24,25);1H.

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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111671665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).