4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one

C17H27N2O2+ — CID 8548424

IUPAC4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one
SMILESCC(C)(C)c1ccc(OCCC[NH+]2CCNC(=O)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)14-5-7-15(8-6-14)21-12-4-10-19-11-9-18-16(20)13-19/h5-8H,4,9-13H2,1-3H3,(H,18,20)/p+1
InChIKeyDBRVWMZTUNKTPB-UHFFFAOYSA-O
MW291.41 g/mol
LogP0.77
Rot. Bonds5

About 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one

4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one (PubChem CID 8548424) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one
PubChem CID8548424
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one
SMILESCC(C)(C)c1ccc(OCCC[NH+]2CCNC(=O)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)14-5-7-15(8-6-14)21-12-4-10-19-11-9-18-16(20)13-19/h5-8H,4,9-13H2,1-3H3,(H,18,20)/p+1
InChIKeyDBRVWMZTUNKTPB-UHFFFAOYSA-O
XLogP0.77
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
4-(4-tert-butylphenoxy)butanamide
CID 82041345
2-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
CID 62479956
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
CID 2262208
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazol-2-one
CID 175502448
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
1-[2-(4-tert-butylphenoxy)ethyl]-3,4-dihydroquinoxalin-2-one
CID 82156906
(2-amino-2-oxoethyl) 4-(4-tert-butylphenoxy)butanoate
CID 7147580

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one (CID 8548424) is 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one is CC(C)(C)c1ccc(OCCC[NH+]2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one?
The InChIKey is DBRVWMZTUNKTPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)14-5-7-15(8-6-14)21-12-4-10-19-11-9-18-16(20)13-19/h5-8H,4,9-13H2,1-3H3,(H,18,20)/p+1.
What are the key properties of 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one?
4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one has a molecular weight of 291.41 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one is sourced from PubChem (CID 8548424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).