3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C24H33IN4O4 — CID 111866639

About 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111866639) has the molecular formula C24H33IN4O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
• PubChem CID: 111866639
• Molecular Formula: C24H33IN4O4
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.15
• IUPAC Name: 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
• SMILES: CC(C)Oc1ccc(N/C(=N/CC(C)(C)C(N)=O)NCCc2ccc3c(c2)OCO3)cc1.I
• InChI: InChI=1S/C24H32N4O4.HI/c1-16(2)32-19-8-6-18(7-9-19)28-23(27-14-24(3,4)22(25)29)26-12-11-17-5-10-20-21(13-17)31-15-30-20;/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,25,29)(H2,26,27,28);1H
• InChIKey: XOYVLAPLWWEZPK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 107.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	3.93
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]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The IUPAC name of 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111866639) is 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The canonical SMILES for 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CC(C)Oc1ccc(N/C(=N/CC(C)(C)C(N)=O)NCCc2ccc3c(c2)OCO3)cc1.I.

What is the InChIKey of 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The InChIKey is XOYVLAPLWWEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.HI/c1-16(2)32-19-8-6-18(7-9-19)28-23(27-14-24(3,4)22(25)29)26-12-11-17-5-10-20-21(13-17)31-15-30-20;/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,25,29)(H2,26,27,28);1H.

What are the key properties of 3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 3.93, 9 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]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111866639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).