2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H37IN6O2 — CID 110050863

About 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110050863) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 110050863
• Molecular Formula: C23H37IN6O2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\Cc2ccn(C3CCCC3)n2)NCCCN2CCOCC2)c1
• InChI: InChI=1S/C23H36N6O2.HI/c1-2-6-21(5-1)29-13-9-20(27-29)19-26-23(25-11-8-22-7-3-16-31-22)24-10-4-12-28-14-17-30-18-15-28;/h3,7,9,13,16,21H,1-2,4-6,8,10-12,14-15,17-19H2,(H2,24,25,26);1H
• InChIKey: QILBQNMFNOTLBM-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 79.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110050863) is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2ccn(C3CCCC3)n2)NCCCN2CCOCC2)c1.

What is the InChIKey of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is QILBQNMFNOTLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-2-6-21(5-1)29-13-9-20(27-29)19-26-23(25-11-8-22-7-3-16-31-22)24-10-4-12-28-14-17-30-18-15-28;/h3,7,9,13,16,21H,1-2,4-6,8,10-12,14-15,17-19H2,(H2,24,25,26);1H.

What are the key properties of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110050863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).