2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol

C24H42N2O — CID 171308873

IUPAC2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1
InChIInChI=1S/C24H42N2O/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/t21-/m0/s1
InChIKeyPJWSWEAOFLNOIW-NRFANRHFSA-N
MW374.61 g/mol
LogP5.51
Rot. Bonds6

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

2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol (PubChem CID 171308873) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
PubChem CID171308873
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1
InChIInChI=1S/C24H42N2O/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/t21-/m0/s1
InChIKeyPJWSWEAOFLNOIW-NRFANRHFSA-N
XLogP5.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.51
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-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307577
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
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)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
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
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol (CID 171308873) is 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol is CCCCC[C@@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1.
What is the InChIKey of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The InChIKey is PJWSWEAOFLNOIW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H42N2O/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/t21-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol has a molecular weight of 374.61 g/mol, XLogP of 5.51, 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-[(1S)-1-piperazin-1-ylhexyl]phenol is sourced from PubChem (CID 171308873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).