2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C25H33NO3 — CID 19751744

IUPAC2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C25H33NO3/c27-25(28)23(18-21-9-2-1-3-10-21)19-22-11-4-5-12-24(22)29-17-7-6-8-20-13-15-26-16-14-20/h1-5,9-12,20,23,26H,6-8,13-19H2,(H,27,28)
InChIKeyRRSXMVCPLFQZPF-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.72
Rot. Bonds11

About 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 19751744) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID19751744
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C25H33NO3/c27-25(28)23(18-21-9-2-1-3-10-21)19-22-11-4-5-12-24(22)29-17-7-6-8-20-13-15-26-16-14-20/h1-5,9-12,20,23,26H,6-8,13-19H2,(H,27,28)
InChIKeyRRSXMVCPLFQZPF-UHFFFAOYSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 19751744) is 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(O)C(Cc1ccccc1)Cc1ccccc1OCCCCC1CCNCC1.
What is the InChIKey of 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is RRSXMVCPLFQZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c27-25(28)23(18-21-9-2-1-3-10-21)19-22-11-4-5-12-24(22)29-17-7-6-8-20-13-15-26-16-14-20/h1-5,9-12,20,23,26H,6-8,13-19H2,(H,27,28).
What are the key properties of 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 395.54 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 19751744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).