tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H32ClIN4O4 — CID 111886442

About tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886442) has the molecular formula C20H32ClIN4O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111886442
• Molecular Formula: C20H32ClIN4O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.12
• IUPAC Name: tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NCCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C20H31ClN4O4.HI/c1-5-22-18(23-7-6-8-24-19(26)29-20(2,3)4)25-13-14-11-15(21)17-16(12-14)27-9-10-28-17;/h11-12H,5-10,13H2,1-4H3,(H,24,26)(H2,22,23,25);1H
• InChIKey: BUKNJOFHBPJLDR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	3.70
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 tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886442) is tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NCCCNC(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The InChIKey is BUKNJOFHBPJLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O4.HI/c1-5-22-18(23-7-6-8-24-19(26)29-20(2,3)4)25-13-14-11-15(21)17-16(12-14)27-9-10-28-17;/h11-12H,5-10,13H2,1-4H3,(H,24,26)(H2,22,23,25);1H.

What are the key properties of tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 554.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).