4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one

C25H35N3O4 — CID 86877441

IUPAC4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-18-22(19(2)32-26-18)17-24(30)28-14-12-27(13-15-28)23(29)7-6-16-31-21-10-8-20(9-11-21)25(3,4)5/h8-11H,6-7,12-17H2,1-5H3
InChIKeyHJHTVWRANCAGRR-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.66
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 86877441) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one
PubChem CID86877441
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-18-22(19(2)32-26-18)17-24(30)28-14-12-27(13-15-28)23(29)7-6-16-31-21-10-8-20(9-11-21)25(3,4)5/h8-11H,6-7,12-17H2,1-5H3
InChIKeyHJHTVWRANCAGRR-UHFFFAOYSA-N
XLogP3.66
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
N-[2-(4-tert-butylphenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 31974696
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one (CID 86877441) is 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one is Cc1noc(C)c1CC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is HJHTVWRANCAGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18-22(19(2)32-26-18)17-24(30)28-14-12-27(13-15-28)23(29)7-6-16-31-21-10-8-20(9-11-21)25(3,4)5/h8-11H,6-7,12-17H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 441.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86877441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).