2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

C25H32N2O3 — CID 108535649

IUPAC2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N2O3/c1-18-10-11-22(21(16-18)25(3,4)5)30-17-23(28)26-12-14-27(15-13-26)24(29)20-9-7-6-8-19(20)2/h6-11,16H,12-15,17H2,1-5H3
InChIKeyWABDEHWCGPVTEG-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.96
Rot. Bonds4

About 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 108535649) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID108535649
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N2O3/c1-18-10-11-22(21(16-18)25(3,4)5)30-17-23(28)26-12-14-27(15-13-26)24(29)20-9-7-6-8-19(20)2/h6-11,16H,12-15,17H2,1-5H3
InChIKeyWABDEHWCGPVTEG-UHFFFAOYSA-N
XLogP3.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763859
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]acetamide
CID 108552692

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (CID 108535649) is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is WABDEHWCGPVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-10-11-22(21(16-18)25(3,4)5)30-17-23(28)26-12-14-27(15-13-26)24(29)20-9-7-6-8-19(20)2/h6-11,16H,12-15,17H2,1-5H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 408.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108535649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).