4-[3-(3-chlorophenoxy)propyl]piperazin-2-one

C13H17ClN2O2 — CID 47454012

IUPAC4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
SMILESO=C1CN(CCCOc2cccc(Cl)c2)CCN1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-4-12(9-11)18-8-2-6-16-7-5-15-13(17)10-16/h1,3-4,9H,2,5-8,10H2,(H,15,17)
InChIKeyTWNHMEBMQDEOFE-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.54
Rot. Bonds5

About 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one

4-[3-(3-chlorophenoxy)propyl]piperazin-2-one (PubChem CID 47454012) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
PubChem CID47454012
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
SMILESO=C1CN(CCCOc2cccc(Cl)c2)CCN1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-4-12(9-11)18-8-2-6-16-7-5-15-13(17)10-16/h1,3-4,9H,2,5-8,10H2,(H,15,17)
InChIKeyTWNHMEBMQDEOFE-UHFFFAOYSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.54
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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Related Compounds

4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
3-[2-(3-chlorophenoxy)ethyl]-1,3-diazinane-2,4-dione
CID 146122496
[1-[3-(3-chlorophenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442585
1-[3-(3-chlorophenoxy)propyl]piperidin-3-ol
CID 110908224
1-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]piperidine
CID 2245896
2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde
CID 142892985

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one?
The IUPAC name of 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one (CID 47454012) is 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one is O=C1CN(CCCOc2cccc(Cl)c2)CCN1.
What is the InChIKey of 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one?
The InChIKey is TWNHMEBMQDEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-3-1-4-12(9-11)18-8-2-6-16-7-5-15-13(17)10-16/h1,3-4,9H,2,5-8,10H2,(H,15,17).
What are the key properties of 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one?
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one has a molecular weight of 268.74 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenoxy)propyl]piperazin-2-one is sourced from PubChem (CID 47454012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).