1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

C27H39N2O2+ — CID 6983375

IUPAC1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C27H38N2O2/c1-19(30)21-8-10-22(11-9-21)29-14-12-28(13-15-29)18-20-16-23(26(2,3)4)25(31)24(17-20)27(5,6)7/h8-11,16-17,31H,12-15,18H2,1-7H3/p+1
InChIKeyFWANRMMBMWJHNU-UHFFFAOYSA-O
MW423.62 g/mol
LogP4.09
Rot. Bonds4

About 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 6983375) has the molecular formula C27H39N2O2+ and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
PubChem CID6983375
Molecular FormulaC27H39N2O2+
Molecular Weight423.62 g/mol
Exact Mass423.30
IUPAC Name1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C27H38N2O2/c1-19(30)21-8-10-22(11-9-21)29-14-12-28(13-15-29)18-20-16-23(26(2,3)4)25(31)24(17-20)27(5,6)7/h8-11,16-17,31H,12-15,18H2,1-7H3/p+1
InChIKeyFWANRMMBMWJHNU-UHFFFAOYSA-O
XLogP4.09
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
CID 13135962
1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 2470381
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 7440853
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (CID 6983375) is 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is FWANRMMBMWJHNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N2O2/c1-19(30)21-8-10-22(11-9-21)29-14-12-28(13-15-29)18-20-16-23(26(2,3)4)25(31)24(17-20)27(5,6)7/h8-11,16-17,31H,12-15,18H2,1-7H3/p+1.
What are the key properties of 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 423.62 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 6983375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).