tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H34IN5O3 — CID 111009068

About tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111009068) has the molecular formula C19H34IN5O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111009068
• Molecular Formula: C19H34IN5O3
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.17
• IUPAC Name: tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C19H33N5O3.HI/c1-19(2,3)27-18(25)22-10-9-21-17(20-4)23-14-15(16-8-7-13-26-16)24-11-5-6-12-24;/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,22,25)(H2,20,21,23);1H
• InChIKey: NCAOGWWBEKVOPW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	2.72
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-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111009068) is tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is NCAOGWWBEKVOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3.HI/c1-19(2,3)27-18(25)22-10-9-21-17(20-4)23-14-15(16-8-7-13-26-16)24-11-5-6-12-24;/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,22,25)(H2,20,21,23);1H.

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

tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111009068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).