tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H29IN4O5 — CID 111883912

About tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883912) has the molecular formula C18H29IN4O5 and a molecular weight of 508.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883912
• Molecular Formula: C18H29IN4O5
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.12
• IUPAC Name: tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCCOc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C18H28N4O5.HI/c1-18(2,3)27-17(23)22-8-7-20-16(19-4)21-9-10-24-13-5-6-14-15(11-13)26-12-25-14;/h5-6,11H,7-10,12H2,1-4H3,(H,22,23)(H2,19,20,21);1H
• InChIKey: SOFVWFPEXIMKLP-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 102.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	2.10
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 tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883912) is tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCOc1ccc2c(c1)OCO2.I.

What is the InChIKey of tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is SOFVWFPEXIMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5.HI/c1-18(2,3)27-17(23)22-8-7-20-16(19-4)21-9-10-24-13-5-6-14-15(11-13)26-12-25-14;/h5-6,11H,7-10,12H2,1-4H3,(H,22,23)(H2,19,20,21);1H.

What are the key properties of tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).