N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C₂₂H₃₆IN₅O₃ — CID 111188438

About N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111188438) has the molecular formula C₂₂H₃₆IN₅O₃ and a molecular weight of 545.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111188438
• Molecular Formula: C₂₂H₃₆IN₅O₃
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCN1CCOCC1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
• InChI: InChI=1S/C22H35N5O3.HI/c1-2-23-22(25-11-12-27-13-15-29-16-14-27)24-10-9-18-3-7-20(8-4-18)30-17-21(28)26-19-5-6-19;/h3-4,7-8,19H,2,5-6,9-17H2,1H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: JFMCKSHZBABVIY-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111188438) is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCN1CCOCC1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.

What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is JFMCKSHZBABVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-2-23-22(25-11-12-27-13-15-29-16-14-27)24-10-9-18-3-7-20(8-4-18)30-17-21(28)26-19-5-6-19;/h3-4,7-8,19H,2,5-6,9-17H2,1H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111188438 — identifiers, structure, computed properties (public domain)

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