tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C19H37IN6O2 — CID 111280858

About tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111280858) has the molecular formula C19H37IN6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
• PubChem CID: 111280858
• Molecular Formula: C19H37IN6O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.20
• IUPAC Name: tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCN(C)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C19H36N6O2.HI/c1-8-20-17(21-10-9-12-25-16(3)14-15(2)23-25)22-11-13-24(7)18(26)27-19(4,5)6;/h14H,8-13H2,1-7H3,(H2,20,21,22);1H
• InChIKey: OKRHLVIIBLYLEM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.93
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-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111280858) is tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCN(C)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The InChIKey is OKRHLVIIBLYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2.HI/c1-8-20-17(21-10-9-12-25-16(3)14-15(2)23-25)22-11-13-24(7)18(26)27-19(4,5)6;/h14H,8-13H2,1-7H3,(H2,20,21,22);1H.

What are the key properties of tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111280858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).