1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

C24H36IN5O2 — CID 110056021

About 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110056021) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110056021
• Molecular Formula: C24H36IN5O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: Cc1cccc(N2CCC(N/C(=N/CC3CCCCO3)NCCc3ccco3)CC2)n1.I
• InChI: InChI=1S/C24H35N5O2.HI/c1-19-6-4-9-23(27-19)29-14-11-20(12-15-29)28-24(25-13-10-21-8-5-17-30-21)26-18-22-7-2-3-16-31-22;/h4-6,8-9,17,20,22H,2-3,7,10-16,18H2,1H3,(H2,25,26,28);1H
• InChIKey: LQYBVIYGDNPUHV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.92
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-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110056021) is 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is Cc1cccc(N2CCC(N/C(=N/CC3CCCCO3)NCCc3ccco3)CC2)n1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is LQYBVIYGDNPUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-19-6-4-9-23(27-19)29-14-11-20(12-15-29)28-24(25-13-10-21-8-5-17-30-21)26-18-22-7-2-3-16-31-22;/h4-6,8-9,17,20,22H,2-3,7,10-16,18H2,1H3,(H2,25,26,28);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.92, 7 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-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).