tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H35IN6O3 — CID 111883996

About tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883996) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883996
• Molecular Formula: C22H35IN6O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.18
• IUPAC Name: tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(-c2nc(CC)no2)cc1)NCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C22H34N6O3.HI/c1-6-18-27-19(31-28-18)17-10-8-16(9-11-17)12-13-24-20(23-7-2)25-14-15-26-21(29)30-22(3,4)5;/h8-11H,6-7,12-15H2,1-5H3,(H,26,29)(H2,23,24,25);1H
• InChIKey: TZBLNKZXFGFVLP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.54
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-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883996) is tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCc1ccc(-c2nc(CC)no2)cc1)NCCNC(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is TZBLNKZXFGFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-6-18-27-19(31-28-18)17-10-8-16(9-11-17)12-13-24-20(23-7-2)25-14-15-26-21(29)30-22(3,4)5;/h8-11H,6-7,12-15H2,1-5H3,(H,26,29)(H2,23,24,25);1H.

What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 3.54, 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-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).