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

C23H31IN4O3 — CID 111380804

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

3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111380804) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
• PubChem CID: 111380804
• Molecular Formula: C23H31IN4O3
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
• SMILES: CCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2ccc3c(c2)OCO3)c1.I
• InChI: InChI=1S/C23H30N4O3.HI/c1-3-11-25-22(28)19-7-5-6-18(13-19)15-27-23(24-4-2)26-12-10-17-8-9-20-21(14-17)30-16-29-20;/h5-9,13-14H,3-4,10-12,15-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: NIVVDQNQKKOJET-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-propylbenzamide;hydroiodide?

The IUPAC name of 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111380804) is 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

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

The canonical SMILES for 3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2ccc3c(c2)OCO3)c1.I.

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

The InChIKey is NIVVDQNQKKOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-3-11-25-22(28)19-7-5-6-18(13-19)15-27-23(24-4-2)26-12-10-17-8-9-20-21(14-17)30-16-29-20;/h5-9,13-14H,3-4,10-12,15-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H.

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

3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-propylbenzamide;hydroiodide is sourced from PubChem (CID 111380804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).