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

C16H23ClN2O5 — CID 2924265

IUPAC1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid
SMILESClc1ccccc1OCCCCN1CCNCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2O.C2H2O4/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h1-2,5-6,16H,3-4,7-12H2;(H,3,4)(H,5,6)
InChIKeyWDJMBIPSCCVOAC-UHFFFAOYSA-N
MW358.82 g/mol
LogP1.56
Rot. Bonds6

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

1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid (PubChem CID 2924265) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid
PubChem CID2924265
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Name1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid
SMILESClc1ccccc1OCCCCN1CCNCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2O.C2H2O4/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h1-2,5-6,16H,3-4,7-12H2;(H,3,4)(H,5,6)
InChIKeyWDJMBIPSCCVOAC-UHFFFAOYSA-N
XLogP1.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.56
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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Related Compounds

2,4-D-diolamine
CID 16825
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
2,4-D Diethylamine salt
CID 62747
1-[2-(2,4-Dichlorophenoxy)ethyl]piperidine oxalate
CID 2847926
1-[4-(2,6-Dichlorophenoxy)butyl]piperidine oxalate
CID 2865344
4-[2-(2,4-Dichlorophenoxy)ethyl]-2,6-dimethylmorpholine oxalate
CID 2934808
1-[2-(3-Chlorophenoxy)ethyl]piperazine oxalate
CID 2943827
1-[2-(4-Chlorophenoxy)ethyl]-4-ethylpiperazine oxalate
CID 2949352
1-[2-(2,3-Dichlorophenoxy)ethyl]-4-ethylpiperazine oxalate
CID 2960866
1-[4-(4-Chlorophenoxy)-2-butyn-1-yl]-4-methylpiperazine oxalate
CID 2961503
1-[4-(3-Chlorophenoxy)butyl]-2-ethylpiperidine;oxalic acid
CID 24761417
1-[6-(3-Chlorophenoxy)hexyl]piperidine;oxalic acid
CID 127038671

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid (CID 2924265) is 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid is Clc1ccccc1OCCCCN1CCNCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid?
The InChIKey is WDJMBIPSCCVOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O.C2H2O4/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h1-2,5-6,16H,3-4,7-12H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid?
1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid has a molecular weight of 358.82 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butyl]piperazine;oxalic acid is sourced from PubChem (CID 2924265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).