1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

C25H32N2O3 — CID 108535718

IUPAC1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C
InChIInChI=1S/C25H32N2O3/c1-18-7-6-8-22(19(18)2)30-17-23(28)26-13-15-27(16-14-26)24(29)20-9-11-21(12-10-20)25(3,4)5/h6-12H,13-17H2,1-5H3
InChIKeyOHMQTWDPDSFZFK-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.96
Rot. Bonds4

About 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (PubChem CID 108535718) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
PubChem CID108535718
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C
InChIInChI=1S/C25H32N2O3/c1-18-7-6-8-22(19(18)2)30-17-23(28)26-13-15-27(16-14-26)24(29)20-9-11-21(12-10-20)25(3,4)5/h6-12H,13-17H2,1-5H3
InChIKeyOHMQTWDPDSFZFK-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

1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366126
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]phenyl]acetamide
CID 35005648
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535721
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (CID 108535718) is 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C.
What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The InChIKey is OHMQTWDPDSFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-7-6-8-22(19(18)2)30-17-23(28)26-13-15-27(16-14-26)24(29)20-9-11-21(12-10-20)25(3,4)5/h6-12H,13-17H2,1-5H3.
What are the key properties of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)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 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is sourced from PubChem (CID 108535718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).