2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C22H29ClIN5O2 — CID 109463385

About 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109463385) has the molecular formula C22H29ClIN5O2 and a molecular weight of 557.86 g/mol. Its IUPAC name is 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 109463385
• Molecular Formula: C22H29ClIN5O2
• Molecular Weight: 557.86 g/mol
• Exact Mass: 557.11
• IUPAC Name: 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OCC(N)=O)cc1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C22H28ClN5O2.HI/c1-25-22(26-11-9-16-5-7-20(8-6-16)30-15-21(24)29)27-18-10-12-28(14-18)19-4-2-3-17(23)13-19;/h2-8,13,18H,9-12,14-15H2,1H3,(H2,24,29)(H2,25,26,27);1H
• InChIKey: UDVJZSRBJDDLRO-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.86
LogP ≤ 5	2.81
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 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109463385) is 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCCc1ccc(OCC(N)=O)cc1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is UDVJZSRBJDDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.HI/c1-25-22(26-11-9-16-5-7-20(8-6-16)30-15-21(24)29)27-18-10-12-28(14-18)19-4-2-3-17(23)13-19;/h2-8,13,18H,9-12,14-15H2,1H3,(H2,24,29)(H2,25,26,27);1H.

What are the key properties of 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 557.86 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109463385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).