2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

C22H29N3O2 — CID 39867855

IUPAC2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)19-4-6-20(7-5-19)27-17-21(26)25-14-12-24(13-15-25)16-18-8-10-23-11-9-18/h4-11H,12-17H2,1-3H3
InChIKeyKRAKRPMHOJRYLB-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 39867855) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID39867855
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)19-4-6-20(7-5-19)27-17-21(26)25-14-12-24(13-15-25)16-18-8-10-23-11-9-18/h4-11H,12-17H2,1-3H3
InChIKeyKRAKRPMHOJRYLB-UHFFFAOYSA-N
XLogP3.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
1-[4-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 55429669
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226254
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
2-(4-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984309
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
CID 110024381
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
2-[4-[2-(4-tert-butylphenoxy)acetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426677

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (CID 39867855) is 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is KRAKRPMHOJRYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2,3)19-4-6-20(7-5-19)27-17-21(26)25-14-12-24(13-15-25)16-18-8-10-23-11-9-18/h4-11H,12-17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39867855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).