3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C19H27BrIN5O2 — CID 109431538

About 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 109431538) has the molecular formula C19H27BrIN5O2 and a molecular weight of 564.27 g/mol. Its IUPAC name is 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
• PubChem CID: 109431538
• Molecular Formula: C19H27BrIN5O2
• Molecular Weight: 564.27 g/mol
• Exact Mass: 563.04
• IUPAC Name: 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCCCNC(=O)c1cccc(Br)c1.I
• InChI: InChI=1S/C19H26BrN5O2.HI/c1-4-21-19(24-12-17-25-13(2)14(3)27-17)23-10-6-9-22-18(26)15-7-5-8-16(20)11-15;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: TZZFZKVKAKWXLL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.27
LogP ≤ 5	3.55
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 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?

The IUPAC name of 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 109431538) is 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

What is the SMILES notation for 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?

The canonical SMILES for 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCCNC(=O)c1cccc(Br)c1.I.

What is the InChIKey of 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?

The InChIKey is TZZFZKVKAKWXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O2.HI/c1-4-21-19(24-12-17-25-13(2)14(3)27-17)23-10-6-9-22-18(26)15-7-5-8-16(20)11-15;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,22,26)(H2,21,23,24);1H.

What are the key properties of 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?

3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 564.27 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 109431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).