N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide

C₃₀H₄₁N₃O₆ — CID 168842021

About N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 168842021) has the molecular formula C₃₀H₄₁N₃O₆ and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide
• PubChem CID: 168842021
• Molecular Formula: C₃₀H₄₁N₃O₆
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCCNC(=O)COCCOCC(=O)Nc1ccc(-c2ccc(C(=O)C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H41N3O6/c1-29(2,3)27(36)23-9-7-21(8-10-23)22-11-13-24(14-12-22)33-26(35)20-39-18-17-38-19-25(34)31-15-16-32-28(37)30(4,5)6/h7-14H,15-20H2,1-6H3,(H,31,34)(H,32,37)(H,33,35)
• InChIKey: JPWPGVLRRJDNQX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide (CID 168842021) is N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCNC(=O)COCCOCC(=O)Nc1ccc(-c2ccc(C(=O)C(C)(C)C)cc2)cc1.

What is the InChIKey of N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide?

The InChIKey is JPWPGVLRRJDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-29(2,3)27(36)23-9-7-21(8-10-23)22-11-13-24(14-12-22)33-26(35)20-39-18-17-38-19-25(34)31-15-16-32-28(37)30(4,5)6/h7-14H,15-20H2,1-6H3,(H,31,34)(H,32,37)(H,33,35).

What are the key properties of N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide?

N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[2-[2-[4-[4-(2,2-dimethylpropanoyl)phenyl]anilino]-2-oxoethoxy]ethoxy]acetyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 168842021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168842021 — identifiers, structure, computed properties (public domain)

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