N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C20H29ClIN3O2 — CID 119156434

About N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119156434) has the molecular formula C20H29ClIN3O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119156434
• Molecular Formula: C20H29ClIN3O2
• Molecular Weight: 505.83 g/mol
• Exact Mass: 505.10
• IUPAC Name: N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(OC)c1cccc(Cl)c1)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C20H28ClN3O2.HI/c1-3-22-20(23-10-19(25-2)13-5-4-6-14(21)9-13)24-11-15-16(12-24)18-8-7-17(15)26-18;/h4-6,9,15-19H,3,7-8,10-12H2,1-2H3,(H,22,23);1H
• InChIKey: LCEVZWPIZZOXTJ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 46.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.83
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
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 N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119156434) is N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC(OC)c1cccc(Cl)c1)N1CC2C3CCC(O3)C2C1.I.

What is the InChIKey of N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The InChIKey is LCEVZWPIZZOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2.HI/c1-3-22-20(23-10-19(25-2)13-5-4-6-14(21)9-13)24-11-15-16(12-24)18-8-7-17(15)26-18;/h4-6,9,15-19H,3,7-8,10-12H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 505.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).