N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C21H34IN3O3 — CID 109443396

About N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443396) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 109443396
• Molecular Formula: C21H34IN3O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.16
• IUPAC Name: N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C21H33N3O3.HI/c1-4-22-21(24-13-15-7-5-6-8-16(15)14-24)23-12-20(25)17-9-18(26-2)11-19(10-17)27-3;/h9-11,15-16,20,25H,4-8,12-14H2,1-3H3,(H,22,23);1H
• InChIKey: GEIVALQINWIQDW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 66.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443396) is N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CC2CCCCC2C1.I.

What is the InChIKey of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is GEIVALQINWIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-4-22-21(24-13-15-7-5-6-8-16(15)14-24)23-12-20(25)17-9-18(26-2)11-19(10-17)27-3;/h9-11,15-16,20,25H,4-8,12-14H2,1-3H3,(H,22,23);1H.

What are the key properties of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).