1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid

C16H22Cl2N2O5 — CID 2923509

IUPAC1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid
SMILESClc1ccc(Cl)c(OCCCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20Cl2N2O.C2H2O4/c15-12-3-4-13(16)14(11-12)19-10-2-1-7-18-8-5-17-6-9-18;3-1(4)2(5)6/h3-4,11,17H,1-2,5-10H2;(H,3,4)(H,5,6)
InChIKeyFLQKNQBXSTYUOI-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid

1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid (PubChem CID 2923509) has the molecular formula C16H22Cl2N2O5 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid
PubChem CID2923509
Molecular FormulaC16H22Cl2N2O5
Molecular Weight393.27 g/mol
Exact Mass392.09
IUPAC Name1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid
SMILESClc1ccc(Cl)c(OCCCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20Cl2N2O.C2H2O4/c15-12-3-4-13(16)14(11-12)19-10-2-1-7-18-8-5-17-6-9-18;3-1(4)2(5)6/h3-4,11,17H,1-2,5-10H2;(H,3,4)(H,5,6)
InChIKeyFLQKNQBXSTYUOI-UHFFFAOYSA-N
XLogP2.21
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.21
H-Bond Donors ≤ 53
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-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid (CID 2923509) is 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid is Clc1ccc(Cl)c(OCCCCN2CCNCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid?
The InChIKey is FLQKNQBXSTYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O.C2H2O4/c15-12-3-4-13(16)14(11-12)19-10-2-1-7-18-8-5-17-6-9-18;3-1(4)2(5)6/h3-4,11,17H,1-2,5-10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid?
1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid has a molecular weight of 393.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorophenoxy)butyl]piperazine;oxalic acid is sourced from PubChem (CID 2923509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).