3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione

C16H21ClN2O2 — CID 64961220

IUPAC3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)(C)C)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-5-12-14(20)18-13(16(2,3)4)15(21)19(12)11-8-6-7-10(17)9-11/h6-9,12-13H,5H2,1-4H3,(H,18,20)
InChIKeyFAOWIBOBVDMVEL-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.00
Rot. Bonds2

About 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione

3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione (PubChem CID 64961220) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione
PubChem CID64961220
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)(C)C)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-5-12-14(20)18-13(16(2,3)4)15(21)19(12)11-8-6-7-10(17)9-11/h6-9,12-13H,5H2,1-4H3,(H,18,20)
InChIKeyFAOWIBOBVDMVEL-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione (CID 64961220) is 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione is CCC1C(=O)NC(C(C)(C)C)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione?
The InChIKey is FAOWIBOBVDMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-5-12-14(20)18-13(16(2,3)4)15(21)19(12)11-8-6-7-10(17)9-11/h6-9,12-13H,5H2,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione?
3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-chlorophenyl)-6-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64961220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).