N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C23H30FIN4O3 — CID 111861349

About N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111861349) has the molecular formula C23H30FIN4O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111861349
• Molecular Formula: C23H30FIN4O3
• Molecular Weight: 556.42 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CC(C)(C)NC(=O)CN/C(=N\Cc1ccccc1F)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H29FN4O3.HI/c1-23(2,3)28-21(29)15-26-22(25-14-16-7-4-5-8-18(16)24)27-17-9-10-19-20(13-17)31-12-6-11-30-19;/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: QSPKSYXFEOQGQO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	4.08
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-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111861349) is N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(C)(C)NC(=O)CN/C(=N\Cc1ccccc1F)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is QSPKSYXFEOQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3.HI/c1-23(2,3)28-21(29)15-26-22(25-14-16-7-4-5-8-18(16)24)27-17-9-10-19-20(13-17)31-12-6-11-30-19;/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 556.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111861349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).