2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

C17H25N7O2 — CID 111707653

About 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111707653) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
• PubChem CID: 111707653
• Molecular Formula: C17H25N7O2
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.21
• IUPAC Name: 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
• SMILES: CCN/C(=N\Cc1ncnn1C)NCCc1ccc(OCC(N)=O)cc1
• InChI: InChI=1S/C17H25N7O2/c1-3-19-17(21-10-16-22-12-23-24(16)2)20-9-8-13-4-6-14(7-5-13)26-11-15(18)25/h4-7,12H,3,8-11H2,1-2H3,(H2,18,25)(H2,19,20,21)
• InChIKey: OXRWNMXJZGJTMI-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?

The IUPAC name of 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111707653) is 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is CCN/C(=N\Cc1ncnn1C)NCCc1ccc(OCC(N)=O)cc1.

What is the InChIKey of 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?

The InChIKey is OXRWNMXJZGJTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-3-19-17(21-10-16-22-12-23-24(16)2)20-9-8-13-4-6-14(7-5-13)26-11-15(18)25/h4-7,12H,3,8-11H2,1-2H3,(H2,18,25)(H2,19,20,21).

What are the key properties of 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?

2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 359.43 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111707653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).