1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione

C23H34N2O4 — CID 108536229

IUPAC1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H34N2O4/c1-18(26)7-12-22(28)25-15-13-24(14-16-25)21(27)6-5-17-29-20-10-8-19(9-11-20)23(2,3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyVMISIPGWXREVSM-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione

1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione (PubChem CID 108536229) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
PubChem CID108536229
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H34N2O4/c1-18(26)7-12-22(28)25-15-13-24(14-16-25)21(27)6-5-17-29-20-10-8-19(9-11-20)23(2,3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyVMISIPGWXREVSM-UHFFFAOYSA-N
XLogP3.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
CID 9118292
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one
CID 86877441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione (CID 108536229) is 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione?
The InChIKey is VMISIPGWXREVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-18(26)7-12-22(28)25-15-13-24(14-16-25)21(27)6-5-17-29-20-10-8-19(9-11-20)23(2,3)4/h8-11H,5-7,12-17H2,1-4H3.
What are the key properties of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione?
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione has a molecular weight of 402.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108536229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).