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

C24H42N2O — CID 171309829

IUPAC2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
SMILESCC(C)CC[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N1CCNCC1
InChIInChI=1S/C24H42N2O/c1-17(2)9-10-21(26-13-11-25-12-14-26)18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h15-17,21,25,27H,9-14H2,1-8H3/t21-/m0/s1
InChIKeyLWBCJRBNOLNPSM-NRFANRHFSA-N
MW374.61 g/mol
LogP5.37
Rot. Bonds5

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

2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol (PubChem CID 171309829) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
PubChem CID171309829
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
SMILESCC(C)CC[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N1CCNCC1
InChIInChI=1S/C24H42N2O/c1-17(2)9-10-21(26-13-11-25-12-14-26)18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h15-17,21,25,27H,9-14H2,1-8H3/t21-/m0/s1
InChIKeyLWBCJRBNOLNPSM-NRFANRHFSA-N
XLogP5.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171189370
2,6-ditert-butyl-4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171188960
2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181654
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
5-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzene-1,3-diol
CID 171310689
2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
1-[(1R)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171310677

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol (CID 171309829) is 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol is CC(C)CC[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N1CCNCC1.
What is the InChIKey of 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol?
The InChIKey is LWBCJRBNOLNPSM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H42N2O/c1-17(2)9-10-21(26-13-11-25-12-14-26)18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h15-17,21,25,27H,9-14H2,1-8H3/t21-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol?
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol has a molecular weight of 374.61 g/mol, XLogP of 5.37, 5 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-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol is sourced from PubChem (CID 171309829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).