3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

C21H31ClIN5O2 — CID 111593319

About 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (PubChem CID 111593319) has the molecular formula C21H31ClIN5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
• PubChem CID: 111593319
• Molecular Formula: C21H31ClIN5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.12
• IUPAC Name: 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(=O)Nc1ccc(C)cc1Cl.I
• InChI: InChI=1S/C21H30ClN5O2.HI/c1-6-23-20(26-13-19-25-12-17(29-19)21(3,4)5)24-10-9-18(28)27-16-8-7-14(2)11-15(16)22;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,27,28)(H2,23,24,26);1H
• InChIKey: LLTHRCZVMMCVPW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (CID 111593319) is 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(=O)Nc1ccc(C)cc1Cl.I.

What is the InChIKey of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?

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

What are the key properties of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?

3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide has a molecular weight of 547.87 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111593319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).