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

C20H26N2O3 — CID 763627

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C20H26N2O3/c1-24-18-12-17(13-19(25-2)20(18)23)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13,23H,8-11,14-15H2,1-2H3
InChIKeyCMUDRWBAQXYXMH-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.73
Rot. Bonds6

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

4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol (PubChem CID 763627) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
PubChem CID763627
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C20H26N2O3/c1-24-18-12-17(13-19(25-2)20(18)23)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13,23H,8-11,14-15H2,1-2H3
InChIKeyCMUDRWBAQXYXMH-UHFFFAOYSA-N
XLogP2.73
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol (CID 763627) is 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol is COc1cc(CN2CCN(Cc3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol?
The InChIKey is CMUDRWBAQXYXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-24-18-12-17(13-19(25-2)20(18)23)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13,23H,8-11,14-15H2,1-2H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol?
4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol has a molecular weight of 342.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 763627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).