3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H35ClN2O5 — CID 22233927

About 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233927) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233927
• Molecular Formula: C26H35ClN2O5
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.22
• IUPAC Name: 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H35ClN2O5/c1-3-5-6-7-16-29(26(32)28-22-12-10-21(27)11-13-22)17-18-34-23-14-8-20(9-15-23)19-24(25(30)31)33-4-2/h8-15,24H,3-7,16-19H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: VTJQARICBBSHIO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233927) is 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is VTJQARICBBSHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5/c1-3-5-6-7-16-29(26(32)28-22-12-10-21(27)11-13-22)17-18-34-23-14-8-20(9-15-23)19-24(25(30)31)33-4-2/h8-15,24H,3-7,16-19H2,1-2H3,(H,28,32)(H,30,31).

What are the key properties of 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 491.03 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).