tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H29IN4O3 — CID 111818069

About tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111818069) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111818069
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2cc3ccccc3o2)CC1.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-20(2,3)27-19(25)24-12-10-23(11-13-24)18(21)22-9-8-16-14-15-6-4-5-7-17(15)26-16;/h4-7,14H,8-13H2,1-3H3,(H2,21,22);1H
• InChIKey: CBZFPSGFMKMJPB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
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-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111818069) is tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2cc3ccccc3o2)CC1.I.

What is the InChIKey of tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is CBZFPSGFMKMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-20(2,3)27-19(25)24-12-10-23(11-13-24)18(21)22-9-8-16-14-15-6-4-5-7-17(15)26-16;/h4-7,14H,8-13H2,1-3H3,(H2,21,22);1H.

What are the key properties of tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111818069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).