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

C21H33IN4O5 — CID 111728974

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

tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111728974) has the molecular formula C21H33IN4O5 and a molecular weight of 548.42 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111728974
• Molecular Formula: C21H33IN4O5
• Molecular Weight: 548.42 g/mol
• Exact Mass: 548.15
• IUPAC Name: tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C21H32N4O5.HI/c1-5-22-19(25-10-8-15(13-25)24-20(26)30-21(2,3)4)23-9-11-27-16-6-7-17-18(12-16)29-14-28-17;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,23)(H,24,26);1H
• InChIKey: VKXOCYIVQBXJML-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 93.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111728974) is tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCC(NC(=O)OC(C)(C)C)C1.I.

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

The InChIKey is VKXOCYIVQBXJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5.HI/c1-5-22-19(25-10-8-15(13-25)24-20(26)30-21(2,3)4)23-9-11-27-16-6-7-17-18(12-16)29-14-28-17;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,23)(H,24,26);1H.

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

tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 548.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111728974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).