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

C22H28N2O5 — CID 2961164

IUPAC1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid
SMILESCCN1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O.C2H2O4/c1-2-21-12-14-22(15-13-21)16-17-23-20-11-7-6-10-19(20)18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyLGVIDMGOATYQEZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.53
Rot. Bonds6

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

1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid (PubChem CID 2961164) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid
PubChem CID2961164
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid
SMILESCCN1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O.C2H2O4/c1-2-21-12-14-22(15-13-21)16-17-23-20-11-7-6-10-19(20)18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyLGVIDMGOATYQEZ-UHFFFAOYSA-N
XLogP2.53
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid?
The IUPAC name of 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid (CID 2961164) is 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid is CCN1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid?
The InChIKey is LGVIDMGOATYQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.C2H2O4/c1-2-21-12-14-22(15-13-21)16-17-23-20-11-7-6-10-19(20)18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid?
1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid has a molecular weight of 400.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(2-phenylphenoxy)ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2961164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).