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

C23H40N2O — CID 171272285

IUPAC2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H40N2O/c1-21(2,3)17-14-16(15-18(19(17)26)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25/h14-15,20,24,26H,10-13H2,1-9H3/t20-/m1/s1
InChIKeyJZARYZMJQLUBFH-HXUWFJFHSA-N
MW360.59 g/mol
LogP4.98
Rot. Bonds2

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

2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol (PubChem CID 171272285) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
PubChem CID171272285
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC Name2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H40N2O/c1-21(2,3)17-14-16(15-18(19(17)26)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25/h14-15,20,24,26H,10-13H2,1-9H3/t20-/m1/s1
InChIKeyJZARYZMJQLUBFH-HXUWFJFHSA-N
XLogP4.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol with MolForge

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Related Compounds

2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795
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
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270
2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272272
1-[(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropyl]piperazine
CID 171288417
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
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-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284901

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol (CID 171272285) is 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol is CC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The InChIKey is JZARYZMJQLUBFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H40N2O/c1-21(2,3)17-14-16(15-18(19(17)26)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25/h14-15,20,24,26H,10-13H2,1-9H3/t20-/m1/s1.
What are the key properties of 2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol has a molecular weight of 360.59 g/mol, XLogP of 4.98, 2 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)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171272285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).