2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid

C13H26N2O3 — CID 62311492

IUPAC2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid
SMILESCCCCOCCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-3-4-10-18-11-9-14-5-7-15(8-6-14)12(2)13(16)17/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyOBAKOVKVHBDMGY-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.89
Rot. Bonds8

About 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid

2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid (PubChem CID 62311492) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid
PubChem CID62311492
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid
SMILESCCCCOCCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-3-4-10-18-11-9-14-5-7-15(8-6-14)12(2)13(16)17/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyOBAKOVKVHBDMGY-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid (CID 62311492) is 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid is CCCCOCCN1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid?
The InChIKey is OBAKOVKVHBDMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-4-10-18-11-9-14-5-7-15(8-6-14)12(2)13(16)17/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid?
2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).