N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C20H30IN5O3 — CID 111586464

About N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111586464) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• PubChem CID: 111586464
• Molecular Formula: C20H30IN5O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCOc1cccc(NC(C)=O)c1.I
• InChI: InChI=1S/C20H29N5O3.HI/c1-5-21-20(23-13-18-12-19(14(2)3)25-28-18)22-9-10-27-17-8-6-7-16(11-17)24-15(4)26;/h6-8,11-12,14H,5,9-10,13H2,1-4H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: ILXNHHZQUIQKIH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
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-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111586464) is N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCOc1cccc(NC(C)=O)c1.I.

What is the InChIKey of N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

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

What are the key properties of N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111586464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).