Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C₂₀H₃₄IN₅O₂ — CID 111070953

About Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070953) has the molecular formula C₂₀H₃₄IN₅O₂ and a molecular weight of 503.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111070953
• Molecular Formula: C₂₀H₃₄IN₅O₂
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.18
• IUPAC Name: tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCc1cccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.I
• InChI: InChI=1S/C20H33N5O2.HI/c1-5-16-7-6-8-17(15-16)23-18(21)22-9-10-24-11-13-25(14-12-24)19(26)27-20(2,3)4;/h6-8,15H,5,9-14H2,1-4H3,(H3,21,22,23);1H
• InChIKey: CFBHIHQFQBJWPT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111070953) is tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCc1cccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.I.

What is the InChIKey of Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is CFBHIHQFQBJWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-5-16-7-6-8-17(15-16)23-18(21)22-9-10-24-11-13-25(14-12-24)19(26)27-20(2,3)4;/h6-8,15H,5,9-14H2,1-4H3,(H3,21,22,23);1H.

What are the key properties of Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111070953 — identifiers, structure, computed properties (public domain)

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