2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one

C21H34N2O2 — CID 22104667

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34N2O2/c1-14(19(25)23-10-8-22-9-11-23)15-12-16(20(2,3)4)18(24)17(13-15)21(5,6)7/h12-14,22,24H,8-11H2,1-7H3
InChIKeyBAXSREZZDDBDHV-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.52
Rot. Bonds2

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one

2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 22104667) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID22104667
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34N2O2/c1-14(19(25)23-10-8-22-9-11-23)15-12-16(20(2,3)4)18(24)17(13-15)21(5,6)7/h12-14,22,24H,8-11H2,1-7H3
InChIKeyBAXSREZZDDBDHV-UHFFFAOYSA-N
XLogP3.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)-piperazin-1-ylmethanone
CID 14300314
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
1-piperazin-1-yl-2-pyrimidin-5-ylpropan-1-one
CID 82509276
2-(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402873
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
(3-tert-butyl-4-hydroxy-5-methylphenyl)-piperazin-1-ylmethanone
CID 22104766
2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181654
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171189370

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (CID 22104667) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is CC(C(=O)N1CCNCC1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is BAXSREZZDDBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-14(19(25)23-10-8-22-9-11-23)15-12-16(20(2,3)4)18(24)17(13-15)21(5,6)7/h12-14,22,24H,8-11H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 22104667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).