1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C22H31IN6O — CID 111694843

About 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111694843) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111694843
• Molecular Formula: C22H31IN6O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)N(C)Cc1cc2ccccc2o1.I
• InChI: InChI=1S/C22H30N6O.HI/c1-23-22(27(2)16-18-15-17-9-5-6-10-19(17)29-18)24-13-8-12-21-26-25-20-11-4-3-7-14-28(20)21;/h5-6,9-10,15H,3-4,7-8,11-14,16H2,1-2H3,(H,23,24);1H
• InChIKey: FQUWISYCAOATCE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 71.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111694843) is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)N(C)Cc1cc2ccccc2o1.I.

What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is FQUWISYCAOATCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-23-22(27(2)16-18-15-17-9-5-6-10-19(17)29-18)24-13-8-12-21-26-25-20-11-4-3-7-14-28(20)21;/h5-6,9-10,15H,3-4,7-8,11-14,16H2,1-2H3,(H,23,24);1H.

What are the key properties of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111694843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).