4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol

C26H38N2O — CID 1134102

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H38N2O/c1-25(2,3)22-16-21(17-23(24(22)29)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3
InChIKeyQIXFFUXBVCHGAC-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.30
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol

4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol (PubChem CID 1134102) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol
PubChem CID1134102
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H38N2O/c1-25(2,3)22-16-21(17-23(24(22)29)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3
InChIKeyQIXFFUXBVCHGAC-UHFFFAOYSA-N
XLogP5.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol (CID 1134102) is 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol?
The InChIKey is QIXFFUXBVCHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-25(2,3)22-16-21(17-23(24(22)29)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol?
4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol has a molecular weight of 394.60 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 1134102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).