1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone

C26H41ClN2O2 — CID 90817453

IUPAC1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C)(C)CC(O)(C(C(=O)N2CCN(C(C)(C)C)CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H41ClN2O2/c1-23(2,3)29-13-11-28(12-14-29)22(30)21(19-9-8-10-20(27)15-19)26(31)17-24(4,5)16-25(6,7)18-26/h8-10,15,21,31H,11-14,16-18H2,1-7H3
InChIKeyWLCRPTHZIZIAEW-UHFFFAOYSA-N
MW449.08 g/mol
LogP5.33
Rot. Bonds3

About 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone

1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone (PubChem CID 90817453) has the molecular formula C26H41ClN2O2 and a molecular weight of 449.08 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone
PubChem CID90817453
Molecular FormulaC26H41ClN2O2
Molecular Weight449.08 g/mol
Exact Mass448.29
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C)(C)CC(O)(C(C(=O)N2CCN(C(C)(C)C)CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H41ClN2O2/c1-23(2,3)29-13-11-28(12-14-29)22(30)21(19-9-8-10-20(27)15-19)26(31)17-24(4,5)16-25(6,7)18-26/h8-10,15,21,31H,11-14,16-18H2,1-7H3
InChIKeyWLCRPTHZIZIAEW-UHFFFAOYSA-N
XLogP5.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 119401955
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-2-phenylethanone
CID 104897697
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90992380
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-N,N-dimethylacetamide
CID 14739989
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218
2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 155419045
4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113110302
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone (CID 90817453) is 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone is CC1(C)CC(C)(C)CC(O)(C(C(=O)N2CCN(C(C)(C)C)CC2)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone?
The InChIKey is WLCRPTHZIZIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN2O2/c1-23(2,3)29-13-11-28(12-14-29)22(30)21(19-9-8-10-20(27)15-19)26(31)17-24(4,5)16-25(6,7)18-26/h8-10,15,21,31H,11-14,16-18H2,1-7H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone?
1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone has a molecular weight of 449.08 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone is sourced from PubChem (CID 90817453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).