3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C24H39IN4O4 — CID 111870830

About 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111870830) has the molecular formula C24H39IN4O4 and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
• PubChem CID: 111870830
• Molecular Formula: C24H39IN4O4
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
• SMILES: CC(C)(C/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2)C(N)=O.I
• InChI: InChI=1S/C24H38N4O4.HI/c1-24(2,22(25)29)17-27-23(26-12-6-13-30-19-8-4-3-5-9-19)28-18-10-11-20-21(16-18)32-15-7-14-31-20;/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H2,25,29)(H2,26,27,28);1H
• InChIKey: HYIZOQGNPTWFSX-UHFFFAOYSA-N
• XLogP: 4.07
• 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	574.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The IUPAC name of 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111870830) is 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The canonical SMILES for 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CC(C)(C/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2)C(N)=O.I.

What is the InChIKey of 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

The InChIKey is HYIZOQGNPTWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4.HI/c1-24(2,22(25)29)17-27-23(26-12-6-13-30-19-8-4-3-5-9-19)28-18-10-11-20-21(16-18)32-15-7-14-31-20;/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H2,25,29)(H2,26,27,28);1H.

What are the key properties of 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?

3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 574.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111870830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).