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

C22H29ClIN5O2 — CID 109462887

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

N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 109462887) has the molecular formula C22H29ClIN5O2 and a molecular weight of 557.86 g/mol. Its IUPAC name is N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• PubChem CID: 109462887
• Molecular Formula: C22H29ClIN5O2
• Molecular Weight: 557.86 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCOc1cccc(NC(C)=O)c1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C22H28ClN5O2.HI/c1-16(29)26-18-6-4-8-21(14-18)30-12-10-25-22(24-2)27-19-9-11-28(15-19)20-7-3-5-17(23)13-20;/h3-8,13-14,19H,9-12,15H2,1-2H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: QMMYWJMTBOFYLN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.86
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 109462887) is N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

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

The canonical SMILES for N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)NC1CCN(c2cccc(Cl)c2)C1.I.

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

The InChIKey is QMMYWJMTBOFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.HI/c1-16(29)26-18-6-4-8-21(14-18)30-12-10-25-22(24-2)27-19-9-11-28(15-19)20-7-3-5-17(23)13-20;/h3-8,13-14,19H,9-12,15H2,1-2H3,(H,26,29)(H2,24,25,27);1H.

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

N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 557.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 109462887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).