1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate

C14H19ClN2O3 — CID 174644357

IUPAC1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate
SMILESCC(=O)OC(C)Oc1ccc(Cl)cc1N1CCNCC1
InChIInChI=1S/C14H19ClN2O3/c1-10(18)19-11(2)20-14-4-3-12(15)9-13(14)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyCHWMKMNCYCTDIK-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate

1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate (PubChem CID 174644357) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate.

Molecular Properties

Compound Name1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate
PubChem CID174644357
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate
SMILESCC(=O)OC(C)Oc1ccc(Cl)cc1N1CCNCC1
InChIInChI=1S/C14H19ClN2O3/c1-10(18)19-11(2)20-14-4-3-12(15)9-13(14)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyCHWMKMNCYCTDIK-UHFFFAOYSA-N
XLogP2.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate?
The IUPAC name of 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate (CID 174644357) is 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate.
What is the SMILES notation for 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate?
The canonical SMILES for 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate is CC(=O)OC(C)Oc1ccc(Cl)cc1N1CCNCC1.
What is the InChIKey of 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate?
The InChIKey is CHWMKMNCYCTDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(18)19-11(2)20-14-4-3-12(15)9-13(14)17-7-5-16-6-8-17/h3-4,9,11,16H,5-8H2,1-2H3.
What are the key properties of 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate?
1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate has a molecular weight of 298.77 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-piperazin-1-ylphenoxy)ethyl acetate is sourced from PubChem (CID 174644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).