N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C24H27IN4O4 — CID 111270306

About N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111270306) has the molecular formula C24H27IN4O4 and a molecular weight of 562.41 g/mol. Its IUPAC name is N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111270306
• Molecular Formula: C24H27IN4O4
• Molecular Weight: 562.41 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C24H26N4O4.HI/c1-2-25-24(27-15-19-16-31-20-9-3-4-10-21(20)32-19)26-14-17-7-5-8-18(13-17)28-23(29)22-11-6-12-30-22;/h3-13,19H,2,14-16H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: ACFAVWUDGKLAFB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.41
LogP ≤ 5	4.05
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 N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111270306) is N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCC1COc2ccccc2O1.I.

What is the InChIKey of N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is ACFAVWUDGKLAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.HI/c1-2-25-24(27-15-19-16-31-20-9-3-4-10-21(20)32-19)26-14-17-7-5-8-18(13-17)28-23(29)22-11-6-12-30-22;/h3-13,19H,2,14-16H2,1H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 562.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111270306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).