1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone

C36H54N2O4 — CID 5230036

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESCC(C)(C)c1cc(C(=O)CN2CCN(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54N2O4/c1-33(2,3)25-17-23(18-26(31(25)41)34(4,5)6)29(39)21-37-13-15-38(16-14-37)22-30(40)24-19-27(35(7,8)9)32(42)28(20-24)36(10,11)12/h17-20,41-42H,13-16,21-22H2,1-12H3
InChIKeyNHYNAVRACJRULZ-UHFFFAOYSA-N
MW578.84 g/mol
LogP6.97
Rot. Bonds6

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 5230036) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
PubChem CID5230036
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESCC(C)(C)c1cc(C(=O)CN2CCN(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54N2O4/c1-33(2,3)25-17-23(18-26(31(25)41)34(4,5)6)29(39)21-37-13-15-38(16-14-37)22-30(40)24-19-27(35(7,8)9)32(42)28(20-24)36(10,11)12/h17-20,41-42H,13-16,21-22H2,1-12H3
InChIKeyNHYNAVRACJRULZ-UHFFFAOYSA-N
XLogP6.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone (CID 5230036) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone is CC(C)(C)c1cc(C(=O)CN2CCN(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone?
The InChIKey is NHYNAVRACJRULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-33(2,3)25-17-23(18-26(31(25)41)34(4,5)6)29(39)21-37-13-15-38(16-14-37)22-30(40)24-19-27(35(7,8)9)32(42)28(20-24)36(10,11)12/h17-20,41-42H,13-16,21-22H2,1-12H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 578.84 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5230036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).