2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C22H35IN4O4 — CID 109447206

About 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109447206) has the molecular formula C22H35IN4O4 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 109447206
• Molecular Formula: C22H35IN4O4
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H34N4O4.HI/c1-24-22(25-14-17-5-4-7-19(13-17)30-16-21(23)27)26-10-8-18(9-11-26)29-15-20-6-2-3-12-28-20;/h4-5,7,13,18,20H,2-3,6,8-12,14-16H2,1H3,(H2,23,27)(H,24,25);1H
• InChIKey: XLUSBCWNMAKIGB-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 98.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
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 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109447206) is 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is XLUSBCWNMAKIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.HI/c1-24-22(25-14-17-5-4-7-19(13-17)30-16-21(23)27)26-10-8-18(9-11-26)29-15-20-6-2-3-12-28-20;/h4-5,7,13,18,20H,2-3,6,8-12,14-16H2,1H3,(H2,23,27)(H,24,25);1H.

What are the key properties of 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109447206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).