1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C21H35IN4O4 — CID 110060323

About 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110060323) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110060323
• Molecular Formula: C21H35IN4O4
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: COCCC(=O)N1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C21H34N4O4.HI/c1-27-15-9-20(26)25-11-7-17(8-12-25)24-21(23-16-19-5-3-14-29-19)22-10-6-18-4-2-13-28-18;/h2,4,13,17,19H,3,5-12,14-16H2,1H3,(H2,22,23,24);1H
• InChIKey: OJVFDGKYGUZFQE-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110060323) is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is COCCC(=O)N1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I.

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

The InChIKey is OJVFDGKYGUZFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-27-15-9-20(26)25-11-7-17(8-12-25)24-21(23-16-19-5-3-14-29-19)22-10-6-18-4-2-13-28-18;/h2,4,13,17,19H,3,5-12,14-16H2,1H3,(H2,22,23,24);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110060323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).