2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C24H34IN5O2 — CID 111769082

About 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111769082) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111769082
• Molecular Formula: C24H34IN5O2
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCc1cccc(OCC(N)=O)c1.I
• InChI: InChI=1S/C24H33N5O2.HI/c1-26-24(28-16-21-6-5-7-22(14-21)31-18-23(25)30)27-15-19-8-10-20(11-9-19)17-29-12-3-2-4-13-29;/h5-11,14H,2-4,12-13,15-18H2,1H3,(H2,25,30)(H2,26,27,28);1H
• InChIKey: JIHXBKZNIOGRLE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 91.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	3.02
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-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111769082) is 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

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

The canonical SMILES for 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCc1cccc(OCC(N)=O)c1.I.

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

The InChIKey is JIHXBKZNIOGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-26-24(28-16-21-6-5-7-22(14-21)31-18-23(25)30)27-15-19-8-10-20(11-9-19)17-29-12-3-2-4-13-29;/h5-11,14H,2-4,12-13,15-18H2,1H3,(H2,25,30)(H2,26,27,28);1H.

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

2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111769082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).