2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone

C22H36N2O2 — CID 119560992

IUPAC2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1
InChIInChI=1S/C22H36N2O2/c1-21(2,3)16-8-9-19(18(14-16)22(4,5)6)26-15-20(25)24-12-10-17(23-7)11-13-24/h8-9,14,17,23H,10-13,15H2,1-7H3
InChIKeyXYPLDSYMGRKBRS-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.87
Rot. Bonds4

About 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone

2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119560992) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID119560992
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1
InChIInChI=1S/C22H36N2O2/c1-21(2,3)16-8-9-19(18(14-16)22(4,5)6)26-15-20(25)24-12-10-17(23-7)11-13-24/h8-9,14,17,23H,10-13,15H2,1-7H3
InChIKeyXYPLDSYMGRKBRS-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 54794261
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 108549411
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
CID 108564979
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
prop-2-enyl N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564991
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558293
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-(2,4-ditert-butylphenoxy)-N-[2-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 17357144
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 119560992) is 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1.
What is the InChIKey of 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is XYPLDSYMGRKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-21(2,3)16-8-9-19(18(14-16)22(4,5)6)26-15-20(25)24-12-10-17(23-7)11-13-24/h8-9,14,17,23H,10-13,15H2,1-7H3.
What are the key properties of 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 360.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119560992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).