N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C25H27IN4O3 — CID 111603568

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

N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111603568) has the molecular formula C25H27IN4O3 and a molecular weight of 558.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111603568
• Molecular Formula: C25H27IN4O3
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)NCc1oc2ccccc2c1C.I
• InChI: InChI=1S/C25H26N4O3.HI/c1-17-21-10-3-4-11-22(21)32-23(17)16-29-25(26-2)28-14-18-7-5-8-19(13-18)24(30)27-15-20-9-6-12-31-20;/h3-13H,14-16H2,1-2H3,(H,27,30)(H2,26,28,29);1H
• InChIKey: CBFWCWDEPCTKMQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 91.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	4.75
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 N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111603568) is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)NCc1oc2ccccc2c1C.I.

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

The InChIKey is CBFWCWDEPCTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.HI/c1-17-21-10-3-4-11-22(21)32-23(17)16-29-25(26-2)28-14-18-7-5-8-19(13-18)24(30)27-15-20-9-6-12-31-20;/h3-13H,14-16H2,1-2H3,(H,27,30)(H2,26,28,29);1H.

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

N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 558.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111603568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).