1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

C20H23IN6O3 — CID 119121624

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 119121624) has the molecular formula C20H23IN6O3 and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• PubChem CID: 119121624
• Molecular Formula: C20H23IN6O3
• Molecular Weight: 522.35 g/mol
• Exact Mass: 522.09
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(-c2n[nH]c(C/N=C(\N)Nc3ccc4c(c3)OCCCO4)n2)cc1.I
• InChI: InChI=1S/C20H22N6O3.HI/c1-27-15-6-3-13(4-7-15)19-24-18(25-26-19)12-22-20(21)23-14-5-8-16-17(11-14)29-10-2-9-28-16;/h3-8,11H,2,9-10,12H2,1H3,(H3,21,22,23)(H,24,25,26);1H
• InChIKey: CTFRSFCISFRCQM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 119.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (CID 119121624) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is COc1ccc(-c2n[nH]c(C/N=C(\N)Nc3ccc4c(c3)OCCCO4)n2)cc1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The InChIKey is CTFRSFCISFRCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3.HI/c1-27-15-6-3-13(4-7-15)19-24-18(25-26-19)12-22-20(21)23-14-5-8-16-17(11-14)29-10-2-9-28-16;/h3-8,11H,2,9-10,12H2,1H3,(H3,21,22,23)(H,24,25,26);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 522.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119121624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).