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

C20H30IN5O3 — CID 111991366

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

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111991366) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 111991366
• Molecular Formula: C20H30IN5O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccccc1O.I
• InChI: InChI=1S/C20H29N5O3.HI/c1-5-21-19(25-13-17-24-12-16(28-17)20(2,3)4)23-11-10-22-18(27)14-8-6-7-9-15(14)26;/h6-9,12,26H,5,10-11,13H2,1-4H3,(H,22,27)(H2,21,23,25);1H
• InChIKey: LRGKSYZHZIWNKO-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 111.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	2.78
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'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111991366) is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccccc1O.I.

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

The InChIKey is LRGKSYZHZIWNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.HI/c1-5-21-19(25-13-17-24-12-16(28-17)20(2,3)4)23-11-10-22-18(27)14-8-6-7-9-15(14)26;/h6-9,12,26H,5,10-11,13H2,1-4H3,(H,22,27)(H2,21,23,25);1H.

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

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111991366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).