4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C21H31ClIN5O2 — CID 111675293

About 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111675293) has the molecular formula C21H31ClIN5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111675293
• Molecular Formula: C21H31ClIN5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.12
• IUPAC Name: 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H30ClN5O2.HI/c1-4-15(5-2)19-13-18(29-27-19)14-26-21(23-6-3)25-12-11-24-20(28)16-7-9-17(22)10-8-16;/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: KXXMGNABKFXUPK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111675293) is 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1ccc(Cl)cc1.I.

What is the InChIKey of 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is KXXMGNABKFXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2.HI/c1-4-15(5-2)19-13-18(29-27-19)14-26-21(23-6-3)25-12-11-24-20(28)16-7-9-17(22)10-8-16;/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 547.87 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111675293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).