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

C23H35IN6O3 — CID 111870417

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

1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111870417) has the molecular formula C23H35IN6O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111870417
• Molecular Formula: C23H35IN6O3
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: Cn1cnnc1C/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H34N6O3.HI/c1-29-17-26-28-22(29)16-25-23(24-11-5-12-30-19-7-3-2-4-8-19)27-18-9-10-20-21(15-18)32-14-6-13-31-20;/h9-10,15,17,19H,2-8,11-14,16H2,1H3,(H2,24,25,27);1H
• InChIKey: KLVSRWCJYWHYPM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111870417) is 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is Cn1cnnc1C/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is KLVSRWCJYWHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3.HI/c1-29-17-26-28-22(29)16-25-23(24-11-5-12-30-19-7-3-2-4-8-19)27-18-9-10-20-21(15-18)32-14-6-13-31-20;/h9-10,15,17,19H,2-8,11-14,16H2,1H3,(H2,24,25,27);1H.

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

1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 570.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111870417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).