tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C21H37IN4O4 — CID 111730558

About tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730558) has the molecular formula C21H37IN4O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111730558
• Molecular Formula: C21H37IN4O4
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.19
• IUPAC Name: tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C21H36N4O4.HI/c1-5-27-14-7-11-22-19(23-12-9-18-8-6-15-28-18)25-13-10-17(16-25)24-20(26)29-21(2,3)4;/h6,8,15,17H,5,7,9-14,16H2,1-4H3,(H,22,23)(H,24,26);1H
• InChIKey: SQXLTGHYIRTSII-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730558) is tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is SQXLTGHYIRTSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4.HI/c1-5-27-14-7-11-22-19(23-12-9-18-8-6-15-28-18)25-13-10-17(16-25)24-20(26)29-21(2,3)4;/h6,8,15,17H,5,7,9-14,16H2,1-4H3,(H,22,23)(H,24,26);1H.

What are the key properties of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).