tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C20H37IN6O3 — CID 109429892

About tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109429892) has the molecular formula C20H37IN6O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 109429892
• Molecular Formula: C20H37IN6O3
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.20
• IUPAC Name: tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
• InChI: InChI=1S/C20H36N6O3.HI/c1-7-21-18(23-14-17-24-15(2)16(3)28-17)22-8-9-25-10-12-26(13-11-25)19(27)29-20(4,5)6;/h7-14H2,1-6H3,(H2,21,22,23);1H
• InChIKey: JZMNVPSOECMIHB-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	2.52
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 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 109429892) is tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I.

What is the InChIKey of tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is JZMNVPSOECMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3.HI/c1-7-21-18(23-14-17-24-15(2)16(3)28-17)22-8-9-25-10-12-26(13-11-25)19(27)29-20(4,5)6;/h7-14H2,1-6H3,(H2,21,22,23);1H.

What are the key properties of tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109429892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).