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

C22H41IN6O3 — CID 111587080

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

tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111587080) has the molecular formula C22H41IN6O3 and a molecular weight of 564.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111587080
• Molecular Formula: C22H41IN6O3
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.23
• IUPAC Name: tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
• InChI: InChI=1S/C22H40N6O3.HI/c1-7-23-20(25-16-18-15-19(17(2)3)26-31-18)24-9-8-10-27-11-13-28(14-12-27)21(29)30-22(4,5)6;/h15,17H,7-14,16H2,1-6H3,(H2,23,24,25);1H
• InChIKey: YHUIMQNDRFJSMF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111587080) is tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

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

The canonical SMILES for tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.

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

The InChIKey is YHUIMQNDRFJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O3.HI/c1-7-23-20(25-16-18-15-19(17(2)3)26-31-18)24-9-8-10-27-11-13-28(14-12-27)21(29)30-22(4,5)6;/h15,17H,7-14,16H2,1-6H3,(H2,23,24,25);1H.

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

tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111587080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).