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

C21H34N2O2 — CID 749965

IUPAC3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCNCC2)c(C(C)(C)C)cc1O
InChIInChI=1S/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3
InChIKeyOUCDRRYTUKBKMT-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.35
Rot. Bonds3

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

3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 749965) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID749965
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCNCC2)c(C(C)(C)C)cc1O
InChIInChI=1S/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3
InChIKeyOUCDRRYTUKBKMT-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 90004
2,6-Dimethyltyrosyl-N-(3-phenylpropyl)alaninamide
CID 9824220
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 10047255
(2R)-6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 11698381
2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-N-[(R)-1-(3-phenyl-propylcarbamoyl)-ethyl]-propionamide
CID 13656668
N,N'-1,3-Propanediylbis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 112321
(S)-2-Amino-N-cyclopropylmethyl-3-(4-hydroxy-2,6-dimethyl-phenyl)-N-[(R)-1-(3-phenyl-propylcarbamoyl)-ethyl]-propionamide
CID 10321585
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 10386938
N-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-acetamide
CID 10872951
2-Amino-1-{3-[(2,2-dimethyl-propylamino)-methyl]-3,4-dihydro-1H-isoquinolin-2-yl}-3-(4-hydroxy-2,6-dimethyl-phenyl)-propan-1-one
CID 10982772
N-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-2,2-dimethyl-propionamide
CID 11123013
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 11377015

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (CID 749965) is 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is CC(C)(C)c1cc(CCC(=O)N2CCNCC2)c(C(C)(C)C)cc1O.
What is the InChIKey of 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is OUCDRRYTUKBKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3.
What are the key properties of 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 749965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).