1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid

C18H27FN2O5 — CID 2961656

IUPAC1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid
SMILESCCN1CCN(CCCCOc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25FN2O.C2H2O4/c1-2-18-10-12-19(13-11-18)9-5-6-14-20-16-8-4-3-7-15(16)17;3-1(4)2(5)6/h3-4,7-8H,2,5-6,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyAKPWYDZONWUKIL-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.78
Rot. Bonds7

About 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid

1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid (PubChem CID 2961656) has the molecular formula C18H27FN2O5 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid
PubChem CID2961656
Molecular FormulaC18H27FN2O5
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid
SMILESCCN1CCN(CCCCOc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25FN2O.C2H2O4/c1-2-18-10-12-19(13-11-18)9-5-6-14-20-16-8-4-3-7-15(16)17;3-1(4)2(5)6/h3-4,7-8H,2,5-6,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyAKPWYDZONWUKIL-UHFFFAOYSA-N
XLogP1.78
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid?
The IUPAC name of 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid (CID 2961656) is 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid is CCN1CCN(CCCCOc2ccccc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid?
The InChIKey is AKPWYDZONWUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O.C2H2O4/c1-2-18-10-12-19(13-11-18)9-5-6-14-20-16-8-4-3-7-15(16)17;3-1(4)2(5)6/h3-4,7-8H,2,5-6,9-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid?
1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid has a molecular weight of 370.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(2-fluorophenoxy)butyl]piperazine;oxalic acid is sourced from PubChem (CID 2961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).