4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid

C14H18Cl2N2O3 — CID 69460127

IUPAC4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O3/c15-11-2-3-12(16)13(10-11)21-9-1-4-17-5-7-18(8-6-17)14(19)20/h2-3,10H,1,4-9H2,(H,19,20)
InChIKeyKLGZQZVHZAVMNL-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.06
Rot. Bonds5

About 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid

4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid (PubChem CID 69460127) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
PubChem CID69460127
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.21 g/mol
Exact Mass332.07
IUPAC Name4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O3/c15-11-2-3-12(16)13(10-11)21-9-1-4-17-5-7-18(8-6-17)14(19)20/h2-3,10H,1,4-9H2,(H,19,20)
InChIKeyKLGZQZVHZAVMNL-UHFFFAOYSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid (CID 69460127) is 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCCOc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid?
The InChIKey is KLGZQZVHZAVMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c15-11-2-3-12(16)13(10-11)21-9-1-4-17-5-7-18(8-6-17)14(19)20/h2-3,10H,1,4-9H2,(H,19,20).
What are the key properties of 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid?
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid has a molecular weight of 333.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69460127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).