2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C₂₅H₃₀BrClN₂O₄ — CID 132624861

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132624861) has the molecular formula C₂₅H₃₀BrClN₂O₄ and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 132624861
• Molecular Formula: C₂₅H₃₀BrClN₂O₄
• Molecular Weight: 537.88 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)C(C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C25H30BrClN2O4/c1-17(25(31)28-20-6-4-3-5-7-20)29(15-18-8-11-21(32-2)12-9-18)24(30)16-33-23-13-10-19(27)14-22(23)26/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,28,31)
• InChIKey: DWABRDCQSNULQH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.88
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132624861) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)C(C)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

The InChIKey is DWABRDCQSNULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN2O4/c1-17(25(31)28-20-6-4-3-5-7-20)29(15-18-8-11-21(32-2)12-9-18)24(30)16-33-23-13-10-19(27)14-22(23)26/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,28,31).

What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 537.88 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132624861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132624861 — identifiers, structure, computed properties (public domain)

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