[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C25H32N2O4 — CID 55417321

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H32N2O4/c1-18(2)22-11-10-19(3)16-23(22)30-17-24(28)31-20(4)25(29)27-14-12-26(13-15-27)21-8-6-5-7-9-21/h5-11,16,18,20H,12-15,17H2,1-4H3
InChIKeyBWVNFRSVALCCIL-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.78
Rot. Bonds7

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 55417321) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID55417321
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H32N2O4/c1-18(2)22-11-10-19(3)16-23(22)30-17-24(28)31-20(4)25(29)27-14-12-26(13-15-27)21-8-6-5-7-9-21/h5-11,16,18,20H,12-15,17H2,1-4H3
InChIKeyBWVNFRSVALCCIL-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490
[(2S)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 30171803
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 55918183
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 47011606
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3397317
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814523
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839402
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922502

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 55417321) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(OCC(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is BWVNFRSVALCCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(2)22-11-10-19(3)16-23(22)30-17-24(28)31-20(4)25(29)27-14-12-26(13-15-27)21-8-6-5-7-9-21/h5-11,16,18,20H,12-15,17H2,1-4H3.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 424.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55417321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).