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

C26H36N2O4 — CID 28077

IUPAC2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone
SMILESCC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1
InChIInChI=1S/C26H36N2O4/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
InChIKeyAVRFOLKTBIZBRB-UHFFFAOYSA-N
MW440.58 g/mol
LogP2.46
Rot. Bonds8

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

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone (PubChem CID 28077) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone
PubChem CID28077
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone
SMILESCC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1
InChIInChI=1S/C26H36N2O4/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
InChIKeyAVRFOLKTBIZBRB-UHFFFAOYSA-N
XLogP2.46
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.46
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?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone (CID 28077) is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone is CC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone?
The InChIKey is AVRFOLKTBIZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/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.
What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone?
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone has a molecular weight of 440.58 g/mol, XLogP of 2.46, 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 is sourced from PubChem (CID 28077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).