2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C21H29IN6O2 — CID 111992788

About 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111992788) has the molecular formula C21H29IN6O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111992788
• Molecular Formula: C21H29IN6O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C21H28N6O2.HI/c1-23-21(25-14-16-5-4-6-18(13-16)29-15-19(22)28)26-17-8-11-27(12-9-17)20-7-2-3-10-24-20;/h2-7,10,13,17H,8-9,11-12,14-15H2,1H3,(H2,22,28)(H2,23,25,26);1H
• InChIKey: QTDRIBLYPJINAL-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 104.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	1.90
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 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111992788) is 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(c2ccccn2)CC1.I.

What is the InChIKey of 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is QTDRIBLYPJINAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.HI/c1-23-21(25-14-16-5-4-6-18(13-16)29-15-19(22)28)26-17-8-11-27(12-9-17)20-7-2-3-10-24-20;/h2-7,10,13,17H,8-9,11-12,14-15H2,1H3,(H2,22,28)(H2,23,25,26);1H.

What are the key properties of 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).