5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid

C28H37ClN2O6 — CID 67587984

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid (PubChem CID 67587984) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
• PubChem CID: 67587984
• Molecular Formula: C28H37ClN2O6
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.23
• IUPAC Name: 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)C1(C(=O)O)Oc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2O1
• InChI: InChI=1S/C28H37ClN2O6/c1-4-6-13-31(14-7-5-2)26(33)28(27(34)35)36-24-12-11-20(16-25(24)37-28)15-19(3)30-18-23(32)21-9-8-10-22(29)17-21/h8-12,16-17,19,23,30,32H,4-7,13-15,18H2,1-3H3,(H,34,35)
• InChIKey: KHOCFUJMTVASCC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid (CID 67587984) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid is CCCCN(CCCC)C(=O)C1(C(=O)O)Oc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2O1.

What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid?

The InChIKey is KHOCFUJMTVASCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O6/c1-4-6-13-31(14-7-5-2)26(33)28(27(34)35)36-24-12-11-20(16-25(24)37-28)15-19(3)30-18-23(32)21-9-8-10-22(29)17-21/h8-12,16-17,19,23,30,32H,4-7,13-15,18H2,1-3H3,(H,34,35).

What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid?

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 533.07 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 67587984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).