2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride

C26H38Cl2N2O4 — CID 28076

IUPAC2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride
SMILESCC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O4.2ClH/c1-26(2,3)23-6-4-19(5-7-23)14-27-8-10-28(11-9-27)15-25(32)20-12-21(16-29)24(18-31)22(13-20)17-30;;/h4-7,12-13,29-31H,8-11,14-18H2,1-3H3;2*1H
InChIKeySLQYSWPYVBTZPE-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.31
Rot. Bonds8

About 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride (PubChem CID 28076) has the molecular formula C26H38Cl2N2O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride
PubChem CID28076
Molecular FormulaC26H38Cl2N2O4
Molecular Weight513.51 g/mol
Exact Mass512.22
IUPAC Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride
SMILESCC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O4.2ClH/c1-26(2,3)23-6-4-19(5-7-23)14-27-8-10-28(11-9-27)15-25(32)20-12-21(16-29)24(18-31)22(13-20)17-30;;/h4-7,12-13,29-31H,8-11,14-18H2,1-3H3;2*1H
InChIKeySLQYSWPYVBTZPE-UHFFFAOYSA-N
XLogP3.31
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride (CID 28076) is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride is CC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride?
The InChIKey is SLQYSWPYVBTZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4.2ClH/c1-26(2,3)23-6-4-19(5-7-23)14-27-8-10-28(11-9-27)15-25(32)20-12-21(16-29)24(18-31)22(13-20)17-30;;/h4-7,12-13,29-31H,8-11,14-18H2,1-3H3;2*1H.
What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride?
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride has a molecular weight of 513.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride is sourced from PubChem (CID 28076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).