1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C17H25IN4O2 — CID 111353593

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111353593) has the molecular formula C17H25IN4O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111353593
• Molecular Formula: C17H25IN4O2
• Molecular Weight: 444.32 g/mol
• Exact Mass: 444.10
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccco1)NCc1ccc(OC(C)C)nc1.I
• InChI: InChI=1S/C17H24N4O2.HI/c1-13(2)23-16-7-6-14(11-20-16)12-21-17(18-3)19-9-8-15-5-4-10-22-15;/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,18,19,21);1H
• InChIKey: CBNLLQXSGAYODV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111353593) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1ccc(OC(C)C)nc1.I.

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

The InChIKey is CBNLLQXSGAYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.HI/c1-13(2)23-16-7-6-14(11-20-16)12-21-17(18-3)19-9-8-15-5-4-10-22-15;/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,18,19,21);1H.

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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111353593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).