1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

C21H36IN7O — CID 111305014

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111305014) has the molecular formula C21H36IN7O and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111305014
• Molecular Formula: C21H36IN7O
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.20
• IUPAC Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C21H35N7O.HI/c1-4-5-11-22-21(24-16-20-26-25-17(2)27(20)3)23-15-18(19-10-9-14-29-19)28-12-7-6-8-13-28;/h9-10,14,18H,4-8,11-13,15-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: ZBPVZTVCDDTJRI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 83.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	3.40
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 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111305014) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is ZBPVZTVCDDTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O.HI/c1-4-5-11-22-21(24-16-20-26-25-17(2)27(20)3)23-15-18(19-10-9-14-29-19)28-12-7-6-8-13-28;/h9-10,14,18H,4-8,11-13,15-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111305014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).