2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C18H26IN3O2 — CID 119120737

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 119120737) has the molecular formula C18H26IN3O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 119120737
• Molecular Formula: C18H26IN3O2
• Molecular Weight: 443.33 g/mol
• Exact Mass: 443.11
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CC1CC2CCC1C2)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H25N3O2.HI/c19-18(20-11-14-9-12-2-3-13(14)8-12)21-15-4-5-16-17(10-15)23-7-1-6-22-16;/h4-5,10,12-14H,1-3,6-9,11H2,(H3,19,20,21);1H
• InChIKey: MNVWPYJFYXLXMF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 68.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 119120737) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CC1CC2CCC1C2)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The InChIKey is MNVWPYJFYXLXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.HI/c19-18(20-11-14-9-12-2-3-13(14)8-12)21-15-4-5-16-17(10-15)23-7-1-6-22-16;/h4-5,10,12-14H,1-3,6-9,11H2,(H3,19,20,21);1H.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 119120737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).