[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate

C23H29N3O3 — CID 19030688

IUPAC[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C23H29N3O3/c1-17(27)29-22-6-5-18(15-20(22)23(2,3)4)21(28)16-25-11-13-26(14-12-25)19-7-9-24-10-8-19/h5-10,15H,11-14,16H2,1-4H3
InChIKeyTUFFCPIEJYCWCU-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.31
Rot. Bonds5

About [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate

[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate (PubChem CID 19030688) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate
PubChem CID19030688
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C23H29N3O3/c1-17(27)29-22-6-5-18(15-20(22)23(2,3)4)21(28)16-25-11-13-26(14-12-25)19-7-9-24-10-8-19/h5-10,15H,11-14,16H2,1-4H3
InChIKeyTUFFCPIEJYCWCU-UHFFFAOYSA-N
XLogP3.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918578
2-[2-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918247
methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
CID 18918268
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]acetic acid
CID 18918340
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
CID 18918526
2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18924090
N-methyl-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetamide
CID 18918579
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
CID 18918412
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate (CID 19030688) is [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate?
The InChIKey is TUFFCPIEJYCWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(27)29-22-6-5-18(15-20(22)23(2,3)4)21(28)16-25-11-13-26(14-12-25)19-7-9-24-10-8-19/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate?
[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate has a molecular weight of 395.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate is sourced from PubChem (CID 19030688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).