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

C25H44Cl2N2O — CID 171272272

IUPAC2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C25H42N2O.2ClH/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)22(18-10-8-7-9-11-18)27-14-12-26-13-15-27;;/h16-18,22,26,28H,7-15H2,1-6H3;2*1H/t22-;;/m0../s1
InChIKeyXXMUHHXHGICMIW-IKXQUJFKSA-N
MW459.55 g/mol
LogP6.36
Rot. Bonds3

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

2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171272272) has the molecular formula C25H44Cl2N2O and a molecular weight of 459.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171272272
Molecular FormulaC25H44Cl2N2O
Molecular Weight459.55 g/mol
Exact Mass458.28
IUPAC Name2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C25H42N2O.2ClH/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)22(18-10-8-7-9-11-18)27-14-12-26-13-15-27;;/h16-18,22,26,28H,7-15H2,1-6H3;2*1H/t22-;;/m0../s1
InChIKeyXXMUHHXHGICMIW-IKXQUJFKSA-N
XLogP6.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484
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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171272272) is 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride is CC(C)(C)c1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is XXMUHHXHGICMIW-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H42N2O.2ClH/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)22(18-10-8-7-9-11-18)27-14-12-26-13-15-27;;/h16-18,22,26,28H,7-15H2,1-6H3;2*1H/t22-;;/m0../s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 459.55 g/mol, XLogP of 6.36, 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)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).