1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H26IN7O — CID 111705274

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705274) has the molecular formula C15H26IN7O and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111705274
• Molecular Formula: C15H26IN7O
• Molecular Weight: 447.33 g/mol
• Exact Mass: 447.12
• IUPAC Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncnn1C)NCC(c1ccco1)N(C)C.I
• InChI: InChI=1S/C15H25N7O.HI/c1-5-16-15(18-10-14-19-11-20-22(14)4)17-9-12(21(2)3)13-7-6-8-23-13;/h6-8,11-12H,5,9-10H2,1-4H3,(H2,16,17,18);1H
• InChIKey: IZAHXUKSIKHYBQ-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 83.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.33
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705274) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC(c1ccco1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is IZAHXUKSIKHYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O.HI/c1-5-16-15(18-10-14-19-11-20-22(14)4)17-9-12(21(2)3)13-7-6-8-23-13;/h6-8,11-12H,5,9-10H2,1-4H3,(H2,16,17,18);1H.

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

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 447.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).