tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C18H35IN6O3 — CID 111656011

About tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111656011) has the molecular formula C18H35IN6O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
• PubChem CID: 111656011
• Molecular Formula: C18H35IN6O3
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.18
• IUPAC Name: tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C18H34N6O3.HI/c1-8-19-15(20-9-10-23(6)16(25)27-17(2,3)4)21-13-18(5,26)14-11-22-24(7)12-14;/h11-12,26H,8-10,13H2,1-7H3,(H2,19,20,21);1H
• InChIKey: RUYMYAJYTXHPPK-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 104.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111656011) is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

The InChIKey is RUYMYAJYTXHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O3.HI/c1-8-19-15(20-9-10-23(6)16(25)27-17(2,3)4)21-13-18(5,26)14-11-22-24(7)12-14;/h11-12,26H,8-10,13H2,1-7H3,(H2,19,20,21);1H.

What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 1.67, 7 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-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111656011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).