N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C22H28F2IN5O2 — CID 111921478

About N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111921478) has the molecular formula C22H28F2IN5O2 and a molecular weight of 559.40 g/mol. Its IUPAC name is N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111921478
• Molecular Formula: C22H28F2IN5O2
• Molecular Weight: 559.40 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(C)=O)c1)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C22H27F2N5O2.HI/c1-15(30)27-17-7-5-6-16(12-17)13-26-22(25-2)28-18-10-11-29(14-18)19-8-3-4-9-20(19)31-21(23)24;/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: JCIHFUHPLSGVHC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	3.81
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-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111921478) is N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(C)=O)c1)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The InChIKey is JCIHFUHPLSGVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2.HI/c1-15(30)27-17-7-5-6-16(12-17)13-26-22(25-2)28-18-10-11-29(14-18)19-8-3-4-9-20(19)31-21(23)24;/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,27,30)(H2,25,26,28);1H.

What are the key properties of N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 559.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111921478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).