3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C24H34IN5O3 — CID 111379640

About 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111379640) has the molecular formula C24H34IN5O3 and a molecular weight of 567.47 g/mol. Its IUPAC name is 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• PubChem CID: 111379640
• Molecular Formula: C24H34IN5O3
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.17
• IUPAC Name: 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C24H33N5O3.HI/c1-4-25-24(27-11-10-18-8-9-21-22(15-18)32-17-31-21)28-16-19-6-5-7-20(14-19)23(30)26-12-13-29(2)3;/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
• InChIKey: OMLWFPMESYRPMJ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111379640) is 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The InChIKey is OMLWFPMESYRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.HI/c1-4-25-24(27-11-10-18-8-9-21-22(15-18)32-17-31-21)28-16-19-6-5-7-20(14-19)23(30)26-12-13-29(2)3;/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,26,30)(H2,25,27,28);1H.

What are the key properties of 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111379640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).