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

C24H38N2O3 — CID 18760540

IUPAC[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1C(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H38N2O3/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)17(3)19-12-14-20(15-13-19)29-18(4)27/h12-15,17H,10-11,16H2,1-9H3
InChIKeyNWONEONLZLBCFM-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.95
Rot. Bonds5

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

[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate (PubChem CID 18760540) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate
PubChem CID18760540
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1C(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H38N2O3/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)17(3)19-12-14-20(15-13-19)29-18(4)27/h12-15,17H,10-11,16H2,1-9H3
InChIKeyNWONEONLZLBCFM-UHFFFAOYSA-N
XLogP4.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate (CID 18760540) is [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate is CCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1C(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)ethyl]phenyl] acetate?
The InChIKey is NWONEONLZLBCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-10-24(11-2)21(28)25(22(5,6)7)16-23(8,9)26(24)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)ethyl]phenyl] acetate?
[4-[1-(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl)ethyl]phenyl] acetate has a molecular weight of 402.58 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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)ethyl]phenyl] acetate is sourced from PubChem (CID 18760540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).