1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C23H38IN7O2 — CID 110020632

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110020632) has the molecular formula C23H38IN7O2 and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110020632
• Molecular Formula: C23H38IN7O2
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCCCO1.I
• InChI: InChI=1S/C23H37N7O2.HI/c1-2-22-28-27-18-30(22)13-10-24-23(25-16-19-8-3-6-14-31-19)26-17-20(21-9-7-15-32-21)29-11-4-5-12-29;/h7,9,15,18-20H,2-6,8,10-14,16-17H2,1H3,(H2,24,25,26);1H
• InChIKey: CBSFDJNKEBYIRV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 92.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110020632) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCCCO1.I.

What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is CBSFDJNKEBYIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2.HI/c1-2-22-28-27-18-30(22)13-10-24-23(25-16-19-8-3-6-14-31-19)26-17-20(21-9-7-15-32-21)29-11-4-5-12-29;/h7,9,15,18-20H,2-6,8,10-14,16-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 571.51 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).