1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C19H32IN5O3 — CID 111655903

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111655903) has the molecular formula C19H32IN5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111655903
• Molecular Formula: C19H32IN5O3
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1ccco1.I
• InChI: InChI=1S/C19H31N5O3.HI/c1-4-26-11-6-9-20-18(21-10-8-17-7-5-12-27-17)22-15-19(2,25)16-13-23-24(3)14-16;/h5,7,12-14,25H,4,6,8-11,15H2,1-3H3,(H2,20,21,22);1H
• InChIKey: GDDVDQOYEVHVHR-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 96.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111655903) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1ccco1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is GDDVDQOYEVHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3.HI/c1-4-26-11-6-9-20-18(21-10-8-17-7-5-12-27-17)22-15-19(2,25)16-13-23-24(3)14-16;/h5,7,12-14,25H,4,6,8-11,15H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111655903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).