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

C25H36IN5O2 — CID 111411776

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

N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111411776) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• PubChem CID: 111411776
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccc(CN2CCCCC2)cc1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-20(31)29-23-7-6-8-24(17-23)32-16-13-27-25(26-2)28-18-21-9-11-22(12-10-21)19-30-14-4-3-5-15-30;/h6-12,17H,3-5,13-16,18-19H2,1-2H3,(H,29,31)(H2,26,27,28);1H
• InChIKey: KVHYOVQVXOADAT-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111411776) is N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

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

The canonical SMILES for N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccc(CN2CCCCC2)cc1.I.

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

The InChIKey is KVHYOVQVXOADAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-20(31)29-23-7-6-8-24(17-23)32-16-13-27-25(26-2)28-18-21-9-11-22(12-10-21)19-30-14-4-3-5-15-30;/h6-12,17H,3-5,13-16,18-19H2,1-2H3,(H,29,31)(H2,26,27,28);1H.

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

N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111411776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).