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

C21H33IN4O2 — CID 109442346

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

N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 109442346) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
• PubChem CID: 109442346
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1cccc(OC)c1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C21H32N4O2.HI/c1-3-22-21(25-14-17-7-4-5-8-18(17)15-25)24-12-11-23-20(26)16-9-6-10-19(13-16)27-2;/h6,9-10,13,17-18H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,24)(H,23,26);1H
• InChIKey: GKUSUUGYZCYCHA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 109442346) is N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(OC)c1)N1CC2CCCCC2C1.I.

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

The InChIKey is GKUSUUGYZCYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-3-22-21(25-14-17-7-4-5-8-18(17)15-25)24-12-11-23-20(26)16-9-6-10-19(13-16)27-2;/h6,9-10,13,17-18H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,24)(H,23,26);1H.

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

N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 109442346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).