2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C22H35IN4O2 — CID 109444378

About 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109444378) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 109444378
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-4-23-22(26-14-18-9-5-6-10-19(18)15-26)24-13-17-8-7-11-20(12-17)28-16-21(27)25(2)3;/h7-8,11-12,18-19H,4-6,9-10,13-16H2,1-3H3,(H,23,24);1H
• InChIKey: AARCWYKNSFFIKX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.36
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 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 109444378) is 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CC2CCCCC2C1.I.

What is the InChIKey of 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is AARCWYKNSFFIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-4-23-22(26-14-18-9-5-6-10-19(18)15-26)24-13-17-8-7-11-20(12-17)28-16-21(27)25(2)3;/h7-8,11-12,18-19H,4-6,9-10,13-16H2,1-3H3,(H,23,24);1H.

What are the key properties of 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109444378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).