1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H35IN6O — CID 111305114

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111305114) has the molecular formula C25H35IN6O and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111305114
• Molecular Formula: C25H35IN6O
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C25H34N6O.HI/c1-2-26-25(27-18-21-10-4-5-11-22(21)20-31-16-9-13-29-31)28-19-23(24-12-8-17-32-24)30-14-6-3-7-15-30;/h4-5,8-13,16-17,23H,2-3,6-7,14-15,18-20H2,1H3,(H2,26,27,28);1H
• InChIKey: KWDIWASNZRCEGV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.42
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-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111305114) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is KWDIWASNZRCEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.HI/c1-2-26-25(27-18-21-10-4-5-11-22(21)20-31-16-9-13-29-31)28-19-23(24-12-8-17-32-24)30-14-6-3-7-15-30;/h4-5,8-13,16-17,23H,2-3,6-7,14-15,18-20H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111305114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).