N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide

C22H26IN5O3 — CID 111980436

About N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111980436) has the molecular formula C22H26IN5O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 111980436
• Molecular Formula: C22H26IN5O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.11
• IUPAC Name: N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCNC(=O)c1ccccc1O.I
• InChI: InChI=1S/C22H25N5O3.HI/c1-2-23-22(25-13-12-24-20(29)18-10-6-7-11-19(18)28)26-14-17-15-30-21(27-17)16-8-4-3-5-9-16;/h3-11,15,28H,2,12-14H2,1H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: KAECTQWURZYFCJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 111.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111980436) is N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCNC(=O)c1ccccc1O.I.

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

The InChIKey is KAECTQWURZYFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.HI/c1-2-23-22(25-13-12-24-20(29)18-10-6-7-11-19(18)28)26-14-17-15-30-21(27-17)16-8-4-3-5-9-16;/h3-11,15,28H,2,12-14H2,1H3,(H,24,29)(H2,23,25,26);1H.

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

N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111980436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).