1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide

C23H37IN4O3 — CID 110060353

About 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110060353) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110060353
• Molecular Formula: C23H37IN4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: COCCC(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CC3CCC2C3)CC1.I
• InChI: InChI=1S/C23H36N4O3.HI/c1-29-14-9-22(28)27-11-7-19(8-12-27)25-23(24-10-6-20-3-2-13-30-20)26-21-16-17-4-5-18(21)15-17;/h2-3,13,17-19,21H,4-12,14-16H2,1H3,(H2,24,25,26);1H
• InChIKey: BGJCYNYYWPXKIM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.19
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-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide (CID 110060353) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide is COCCC(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CC3CCC2C3)CC1.I.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is BGJCYNYYWPXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-29-14-9-22(28)27-11-7-19(8-12-27)25-23(24-10-6-20-3-2-13-30-20)26-21-16-17-4-5-18(21)15-17;/h2-3,13,17-19,21H,4-12,14-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide?

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110060353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).