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

C25H26IN5O3 — CID 111553418

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

N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111553418) has the molecular formula C25H26IN5O3 and a molecular weight of 571.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111553418
• Molecular Formula: C25H26IN5O3
• Molecular Weight: 571.42 g/mol
• Exact Mass: 571.11
• IUPAC Name: N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(C(=O)NCc2ccco2)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C25H25N5O3.HI/c1-26-25(29-15-21-17-33-24(30-21)19-8-3-2-4-9-19)28-14-18-7-5-10-20(13-18)23(31)27-16-22-11-6-12-32-22;/h2-13,17H,14-16H2,1H3,(H,27,31)(H2,26,28,29);1H
• InChIKey: MLHRKKUAJIANJB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 104.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.42
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111553418) is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NCc2ccco2)c1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is MLHRKKUAJIANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3.HI/c1-26-25(29-15-21-17-33-24(30-21)19-8-3-2-4-9-19)28-14-18-7-5-10-20(13-18)23(31)27-16-22-11-6-12-32-22;/h2-13,17H,14-16H2,1H3,(H,27,31)(H2,26,28,29);1H.

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

N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 571.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111553418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).