N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide

C19H26Br2N6O6 — CID 155445623

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide (PubChem CID 155445623) has the molecular formula C19H26Br2N6O6 and a molecular weight of 594.26 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide
• PubChem CID: 155445623
• Molecular Formula: C19H26Br2N6O6
• Molecular Weight: 594.26 g/mol
• Exact Mass: 592.03
• IUPAC Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(NC(=O)CBr)c(NC(=O)CBr)c1
• InChI: InChI=1S/C19H26Br2N6O6/c20-12-17(28)25-15-2-1-14(11-16(15)26-18(29)13-21)19(30)23-3-5-31-7-9-33-10-8-32-6-4-24-27-22/h1-2,11H,3-10,12-13H2,(H,23,30)(H,25,28)(H,26,29)
• InChIKey: NTAGKGQNUQTKQL-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 163.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide?

The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide (CID 155445623) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide.

What is the SMILES notation for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide?

The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(NC(=O)CBr)c(NC(=O)CBr)c1.

What is the InChIKey of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide?

The InChIKey is NTAGKGQNUQTKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br2N6O6/c20-12-17(28)25-15-2-1-14(11-16(15)26-18(29)13-21)19(30)23-3-5-31-7-9-33-10-8-32-6-4-24-27-22/h1-2,11H,3-10,12-13H2,(H,23,30)(H,25,28)(H,26,29).

What are the key properties of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide?

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide has a molecular weight of 594.26 g/mol, XLogP of 2.44, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,4-bis[(2-bromoacetyl)amino]benzamide is sourced from PubChem (CID 155445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).