tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C20H36IN5O4 — CID 111777217

About tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111777217) has the molecular formula C20H36IN5O4 and a molecular weight of 537.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111777217
• Molecular Formula: C20H36IN5O4
• Molecular Weight: 537.44 g/mol
• Exact Mass: 537.18
• IUPAC Name: tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CC(C)(C)OC(=O)NCCN/C(=N\CCN1CCOCC1)NCCc1ccco1.I
• InChI: InChI=1S/C20H35N5O4.HI/c1-20(2,3)29-19(26)24-9-8-22-18(21-7-6-17-5-4-14-28-17)23-10-11-25-12-15-27-16-13-25;/h4-5,14H,6-13,15-16H2,1-3H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: WQXVEWSCSZDQFT-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 100.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	1.83
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-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111777217) is tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CC(C)(C)OC(=O)NCCN/C(=N\CCN1CCOCC1)NCCc1ccco1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is WQXVEWSCSZDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4.HI/c1-20(2,3)29-19(26)24-9-8-22-18(21-7-6-17-5-4-14-28-17)23-10-11-25-12-15-27-16-13-25;/h4-5,14H,6-13,15-16H2,1-3H3,(H,24,26)(H2,21,22,23);1H.

What are the key properties of tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 537.44 g/mol, XLogP of 1.83, 9 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-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111777217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).