2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

C22H36N2O — CID 171275319

IUPAC2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1
InChIInChI=1S/C22H36N2O/c1-8-9-19(24-12-10-23-11-13-24)17-14-16(21(2,3)4)15-18(20(17)25)22(5,6)7/h8,14-15,19,23,25H,1,9-13H2,2-7H3/t19-/m0/s1
InChIKeyCCLCAWMNWCHNGA-IBGZPJMESA-N
MW344.54 g/mol
LogP4.51
Rot. Bonds4

About 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171275319) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171275319
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)N1CCNCC1
InChIInChI=1S/C22H36N2O/c1-8-9-19(24-12-10-23-11-13-24)17-14-16(21(2,3)4)15-18(20(17)25)22(5,6)7/h8,14-15,19,23,25H,1,9-13H2,2-7H3/t19-/m0/s1
InChIKeyCCLCAWMNWCHNGA-IBGZPJMESA-N
XLogP4.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-ylhexyl]phenol
CID 171308873
2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307577
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-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (CID 171275319) is 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol is C=CC[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-ylbut-3-enyl]phenol?
The InChIKey is CCLCAWMNWCHNGA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N2O/c1-8-9-19(24-12-10-23-11-13-24)17-14-16(21(2,3)4)15-18(20(17)25)22(5,6)7/h8,14-15,19,23,25H,1,9-13H2,2-7H3/t19-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 344.54 g/mol, XLogP of 4.51, 4 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-ylbut-3-enyl]phenol is sourced from PubChem (CID 171275319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).