2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride

C21H37ClN2O2 — CID 171189370

IUPAC2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](CCO)N2CCNCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H36N2O2.ClH/c1-20(2,3)16-13-15(14-17(19(16)25)21(4,5)6)18(7-12-24)23-10-8-22-9-11-23;/h13-14,18,22,24-25H,7-12H2,1-6H3;1H/t18-;/m0./s1
InChIKeyRNAFYHVANDMRKP-FERBBOLQSA-N
MW384.99 g/mol
LogP3.74
Rot. Bonds4

About 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171189370) has the molecular formula C21H37ClN2O2 and a molecular weight of 384.99 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171189370
Molecular FormulaC21H37ClN2O2
Molecular Weight384.99 g/mol
Exact Mass384.25
IUPAC Name2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](CCO)N2CCNCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H36N2O2.ClH/c1-20(2,3)16-13-15(14-17(19(16)25)21(4,5)6)18(7-12-24)23-10-8-22-9-11-23;/h13-14,18,22,24-25H,7-12H2,1-6H3;1H/t18-;/m0./s1
InChIKeyRNAFYHVANDMRKP-FERBBOLQSA-N
XLogP3.74
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.99
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171188960
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
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
2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
(3S)-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171189675
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171189370) is 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride is CC(C)(C)c1cc([C@H](CCO)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is RNAFYHVANDMRKP-FERBBOLQSA-N. The full InChI is InChI=1S/C21H36N2O2.ClH/c1-20(2,3)16-13-15(14-17(19(16)25)21(4,5)6)18(7-12-24)23-10-8-22-9-11-23;/h13-14,18,22,24-25H,7-12H2,1-6H3;1H/t18-;/m0./s1.
What are the key properties of 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 384.99 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171189370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).