2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C24H44Cl2N2O — CID 171307577

IUPAC2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H42N2O.2ClH/c1-8-9-10-11-21(26-14-12-25-13-15-26)19-16-18(23(2,3)4)17-20(22(19)27)24(5,6)7;;/h16-17,21,25,27H,8-15H2,1-7H3;2*1H/t21-;;/m1../s1
InChIKeyXPTFAZHRAYGJNB-GHVWMZMZSA-N
MW447.54 g/mol
LogP6.36
Rot. Bonds6

About 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171307577) has the molecular formula C24H44Cl2N2O and a molecular weight of 447.54 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171307577
Molecular FormulaC24H44Cl2N2O
Molecular Weight447.54 g/mol
Exact Mass446.28
IUPAC Name2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H42N2O.2ClH/c1-8-9-10-11-21(26-14-12-25-13-15-26)19-16-18(23(2,3)4)17-20(22(19)27)24(5,6)7;;/h16-17,21,25,27H,8-15H2,1-7H3;2*1H/t21-;;/m1../s1
InChIKeyXPTFAZHRAYGJNB-GHVWMZMZSA-N
XLogP6.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171308873
2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179265
(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306669
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309738
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171307577) is 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is XPTFAZHRAYGJNB-GHVWMZMZSA-N. The full InChI is InChI=1S/C24H42N2O.2ClH/c1-8-9-10-11-21(26-14-12-25-13-15-26)19-16-18(23(2,3)4)17-20(22(19)27)24(5,6)7;;/h16-17,21,25,27H,8-15H2,1-7H3;2*1H/t21-;;/m1../s1.
What are the key properties of 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 447.54 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171307577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).