2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H35IN4O2 — CID 111842495

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842495) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111842495
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C)cc1CCN/C(=N\CC(=O)N(C)C)NC1CC2CCC1C2.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-15-5-8-20(28-4)18(11-15)9-10-23-22(24-14-21(27)26(2)3)25-19-13-16-6-7-17(19)12-16;/h5,8,11,16-17,19H,6-7,9-10,12-14H2,1-4H3,(H2,23,24,25);1H
• InChIKey: USKJKHWHFXSRNK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	2.98
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]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842495) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C)cc1CCN/C(=N\CC(=O)N(C)C)NC1CC2CCC1C2.I.

What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is USKJKHWHFXSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-15-5-8-20(28-4)18(11-15)9-10-23-22(24-14-21(27)26(2)3)25-19-13-16-6-7-17(19)12-16;/h5,8,11,16-17,19H,6-7,9-10,12-14H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 2.98, 7 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]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).