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

C13H19N3O2 — CID 43365531

IUPAC4-[3-(4-aminophenoxy)propyl]piperazin-2-one
SMILESNc1ccc(OCCCN2CCNC(=O)C2)cc1
InChIInChI=1S/C13H19N3O2/c14-11-2-4-12(5-3-11)18-9-1-7-16-8-6-15-13(17)10-16/h2-5H,1,6-10,14H2,(H,15,17)
InChIKeyRYTJSYUNCNJNGT-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.47
Rot. Bonds5

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

4-[3-(4-aminophenoxy)propyl]piperazin-2-one (PubChem CID 43365531) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[3-(4-aminophenoxy)propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-aminophenoxy)propyl]piperazin-2-one
PubChem CID43365531
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[3-(4-aminophenoxy)propyl]piperazin-2-one
SMILESNc1ccc(OCCCN2CCNC(=O)C2)cc1
InChIInChI=1S/C13H19N3O2/c14-11-2-4-12(5-3-11)18-9-1-7-16-8-6-15-13(17)10-16/h2-5H,1,6-10,14H2,(H,15,17)
InChIKeyRYTJSYUNCNJNGT-UHFFFAOYSA-N
XLogP0.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
CID 47454012
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 62898000
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
4-[2-(4-quinoxalin-6-ylphenoxy)ethyl]piperazin-2-one
CID 167850022
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 65366467
1-[3-(4-aminophenoxy)propyl]-3-methylimidazolidin-2-one
CID 55078835
4-(5,5-dimethylhexyl)piperazin-2-one
CID 21304858
1-(3-phenoxypropyl)piperazine
CID 2760351
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenoxy)propyl]piperazin-2-one?
The IUPAC name of 4-[3-(4-aminophenoxy)propyl]piperazin-2-one (CID 43365531) is 4-[3-(4-aminophenoxy)propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(4-aminophenoxy)propyl]piperazin-2-one?
The canonical SMILES for 4-[3-(4-aminophenoxy)propyl]piperazin-2-one is Nc1ccc(OCCCN2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[3-(4-aminophenoxy)propyl]piperazin-2-one?
The InChIKey is RYTJSYUNCNJNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-11-2-4-12(5-3-11)18-9-1-7-16-8-6-15-13(17)10-16/h2-5H,1,6-10,14H2,(H,15,17).
What are the key properties of 4-[3-(4-aminophenoxy)propyl]piperazin-2-one?
4-[3-(4-aminophenoxy)propyl]piperazin-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenoxy)propyl]piperazin-2-one is sourced from PubChem (CID 43365531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).