4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one

C23H31N3O4 — CID 108569080

IUPAC4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)no1
InChIInChI=1S/C23H31N3O4/c1-17-16-20(24-30-17)22(28)26-13-11-25(12-14-26)21(27)6-5-15-29-19-9-7-18(8-10-19)23(2,3)4/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyGNVZBIMARBBJOS-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.42
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 108569080) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID108569080
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)no1
InChIInChI=1S/C23H31N3O4/c1-17-16-20(24-30-17)22(28)26-13-11-25(12-14-26)21(27)6-5-15-29-19-9-7-18(8-10-19)23(2,3)4/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyGNVZBIMARBBJOS-UHFFFAOYSA-N
XLogP3.42
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.42
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

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]butan-1-one
CID 86877441
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 108572968
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one (CID 108569080) is 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one is Cc1cc(C(=O)N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)no1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is GNVZBIMARBBJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17-16-20(24-30-17)22(28)26-13-11-25(12-14-26)21(27)6-5-15-29-19-9-7-18(8-10-19)23(2,3)4/h7-10,16H,5-6,11-15H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 413.52 g/mol, XLogP of 3.42, 6 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-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108569080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).