N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide

C21H41Br3N4O4 — CID 166912659

About N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide

N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide (PubChem CID 166912659) has the molecular formula C21H41Br3N4O4 and a molecular weight of 653.29 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide
• PubChem CID: 166912659
• Molecular Formula: C21H41Br3N4O4
• Molecular Weight: 653.29 g/mol
• Exact Mass: 650.07
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide
• SMILES: CC(C)(Br)CNCC(CNC(=O)C(C)(C)Br)(CNC(=O)C(C)(C)Br)COCCOCCN
• InChI: InChI=1S/C21H41Br3N4O4/c1-18(2,22)11-26-12-21(13-27-16(29)19(3,4)23,14-28-17(30)20(5,6)24)15-32-10-9-31-8-7-25/h26H,7-15,25H2,1-6H3,(H,27,29)(H,28,30)
• InChIKey: XNZGWWMCIUSNOM-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.29
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide (CID 166912659) is N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide is CC(C)(Br)CNCC(CNC(=O)C(C)(C)Br)(CNC(=O)C(C)(C)Br)COCCOCCN.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide?

The InChIKey is XNZGWWMCIUSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41Br3N4O4/c1-18(2,22)11-26-12-21(13-27-16(29)19(3,4)23,14-28-17(30)20(5,6)24)15-32-10-9-31-8-7-25/h26H,7-15,25H2,1-6H3,(H,27,29)(H,28,30).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide?

N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide has a molecular weight of 653.29 g/mol, XLogP of 2.31, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[[(2-bromo-2-methylpropanoyl)amino]methyl]-3-[(2-bromo-2-methylpropyl)amino]propyl]-2-bromo-2-methylpropanamide is sourced from PubChem (CID 166912659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).