[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate

C24H38N2O4 — CID 22897608

IUPAC[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H38N2O4/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)30-17(3)19-12-14-20(15-13-19)29-18(4)27/h12-15,17H,10-11,16H2,1-9H3
InChIKeyJAYUUFWTRFTQKC-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.88
Rot. Bonds6

About [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate

[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate (PubChem CID 22897608) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate
PubChem CID22897608
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H38N2O4/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)30-17(3)19-12-14-20(15-13-19)29-18(4)27/h12-15,17H,10-11,16H2,1-9H3
InChIKeyJAYUUFWTRFTQKC-UHFFFAOYSA-N
XLogP4.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate
CID 18760540
1-tert-butyl-3,3-diethyl-4-methoxy-5,5-dimethylpiperazin-2-one
CID 66649886
1-tert-butyl-3,5-diethyl-3,5-dimethyl-4-(1-phenylethoxy)piperazin-2-one
CID 18760474
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(ethylamino)phenyl] acetate
CID 15120452
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate (CID 22897608) is [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate is CCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate?
The InChIKey is JAYUUFWTRFTQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)30-17(3)19-12-14-20(15-13-19)29-18(4)27/h12-15,17H,10-11,16H2,1-9H3.
What are the key properties of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate?
[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate has a molecular weight of 418.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)oxyethyl]phenyl] acetate is sourced from PubChem (CID 22897608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).