4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one

C23H31N3O2 — CID 166191715

IUPAC4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)19-6-8-21(9-7-19)28-18-4-5-22(27)26-16-14-25(15-17-26)20-10-12-24-13-11-20/h6-13H,4-5,14-18H2,1-3H3
InChIKeyPSHNMIFMWKVSDJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.89
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one

4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one (PubChem CID 166191715) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
PubChem CID166191715
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)19-6-8-21(9-7-19)28-18-4-5-22(27)26-16-14-25(15-17-26)20-10-12-24-13-11-20/h6-13H,4-5,14-18H2,1-3H3
InChIKeyPSHNMIFMWKVSDJ-UHFFFAOYSA-N
XLogP3.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.89
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

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
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-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
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-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one (CID 166191715) is 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one?
The InChIKey is PSHNMIFMWKVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-23(2,3)19-6-8-21(9-7-19)28-18-4-5-22(27)26-16-14-25(15-17-26)20-10-12-24-13-11-20/h6-13H,4-5,14-18H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one?
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 166191715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).