1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide

C22H37IN6O2 — CID 110058035

About 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide (PubChem CID 110058035) has the molecular formula C22H37IN6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
• PubChem CID: 110058035
• Molecular Formula: C22H37IN6O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
• SMILES: Cc1nn(C)c(C)c1CC(C)N/C(=N/CCN1CCOCC1)NCCc1ccco1.I
• InChI: InChI=1S/C22H36N6O2.HI/c1-17(16-21-18(2)26-27(4)19(21)3)25-22(23-8-7-20-6-5-13-30-20)24-9-10-28-11-14-29-15-12-28;/h5-6,13,17H,7-12,14-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: NDHWHOTYTVQLIM-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 79.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
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-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide (CID 110058035) is 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide is Cc1nn(C)c(C)c1CC(C)N/C(=N/CCN1CCOCC1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?

The InChIKey is NDHWHOTYTVQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2.HI/c1-17(16-21-18(2)26-27(4)19(21)3)25-22(23-8-7-20-6-5-13-30-20)24-9-10-28-11-14-29-15-12-28;/h5-6,13,17H,7-12,14-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide is sourced from PubChem (CID 110058035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).