2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride

C24H42Cl2N2O — CID 171272270

IUPAC2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C24H40N2O.2ClH/c1-23(2,3)19-15-18(16-20(22(19)27)24(4,5)6)21(17-9-7-8-10-17)26-13-11-25-12-14-26;;/h15-17,21,25,27H,7-14H2,1-6H3;2*1H/t21-;;/m0../s1
InChIKeyREKQXXYBJKHWKQ-FGJQBABTSA-N
MW445.52 g/mol
LogP5.97
Rot. Bonds3

About 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride

2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171272270) has the molecular formula C24H42Cl2N2O and a molecular weight of 445.52 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171272270
Molecular FormulaC24H42Cl2N2O
Molecular Weight445.52 g/mol
Exact Mass444.27
IUPAC Name2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C24H40N2O.2ClH/c1-23(2,3)19-15-18(16-20(22(19)27)24(4,5)6)21(17-9-7-8-10-17)26-13-11-25-12-14-26;;/h15-17,21,25,27H,7-14H2,1-6H3;2*1H/t21-;;/m0../s1
InChIKeyREKQXXYBJKHWKQ-FGJQBABTSA-N
XLogP5.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272272
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
CID 171283871
1-[(R)-cyclopentyl-(3,5-dimethylphenyl)methyl]piperazine
CID 171288154
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171285185
5-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171286479
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
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171272270) is 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride is CC(C)(C)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is REKQXXYBJKHWKQ-FGJQBABTSA-N. The full InChI is InChI=1S/C24H40N2O.2ClH/c1-23(2,3)19-15-18(16-20(22(19)27)24(4,5)6)21(17-9-7-8-10-17)26-13-11-25-12-14-26;;/h15-17,21,25,27H,7-14H2,1-6H3;2*1H/t21-;;/m0../s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 445.52 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).