tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C21H42IN7O2 — CID 109412175

About tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412175) has the molecular formula C21H42IN7O2 and a molecular weight of 551.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412175
• Molecular Formula: C21H42IN7O2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.24
• IUPAC Name: tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCn1cnnc1CC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C21H41N7O2.HI/c1-9-18-26-24-15-28(18)14-12-23-19(22-10-2)27(8)13-11-17(16(3)4)25-20(29)30-21(5,6)7;/h15-17H,9-14H2,1-8H3,(H,22,23)(H,25,29);1H
• InChIKey: FTPJYOYUIMRASJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412175) is tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\CCn1cnnc1CC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is FTPJYOYUIMRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O2.HI/c1-9-18-26-24-15-28(18)14-12-23-19(22-10-2)27(8)13-11-17(16(3)4)25-20(29)30-21(5,6)7;/h15-17H,9-14H2,1-8H3,(H,22,23)(H,25,29);1H.

What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).