2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide

C21H35IN4O5 — CID 111872310

About 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide

2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 111872310) has the molecular formula C21H35IN4O5 and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
• PubChem CID: 111872310
• Molecular Formula: C21H35IN4O5
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
• SMILES: CCCNC(=O)C/N=C(\NCCCOCCOC)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H34N4O5.HI/c1-3-8-22-20(26)16-24-21(23-9-4-10-28-14-13-27-2)25-17-6-7-18-19(15-17)30-12-5-11-29-18;/h6-7,15H,3-5,8-14,16H2,1-2H3,(H,22,26)(H2,23,24,25);1H
• InChIKey: VUJPLYURAKWVNO-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 102.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide (CID 111872310) is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide.

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

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

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

The InChIKey is VUJPLYURAKWVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5.HI/c1-3-8-22-20(26)16-24-21(23-9-4-10-28-14-13-27-2)25-17-6-7-18-19(15-17)30-12-5-11-29-18;/h6-7,15H,3-5,8-14,16H2,1-2H3,(H,22,26)(H2,23,24,25);1H.

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

2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111872310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).