N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide

C₂₄H₃₁IN₂O₃ — CID 132731775

About N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide

N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132731775) has the molecular formula C₂₄H₃₁IN₂O₃ and a molecular weight of 522.43 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
• PubChem CID: 132731775
• Molecular Formula: C₂₄H₃₁IN₂O₃
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.14
• IUPAC Name: N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1
• InChI: InChI=1S/C24H31IN2O3/c1-3-5-16-26-24(29)22(4-2)27(17-15-19-9-7-6-8-10-19)23(28)18-30-21-13-11-20(25)12-14-21/h6-14,22H,3-5,15-18H2,1-2H3,(H,26,29)
• InChIKey: MYSUQJNSRVECCL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?

The IUPAC name of N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide (CID 132731775) is N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide.

What is the SMILES notation for N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?

The canonical SMILES for N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1.

What is the InChIKey of N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?

The InChIKey is MYSUQJNSRVECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN2O3/c1-3-5-16-26-24(29)22(4-2)27(17-15-19-9-7-6-8-10-19)23(28)18-30-21-13-11-20(25)12-14-21/h6-14,22H,3-5,15-18H2,1-2H3,(H,26,29).

What are the key properties of N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?

N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 522.43 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132731775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132731775 — identifiers, structure, computed properties (public domain)

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