3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione

C15H19ClN2O2 — CID 64880952

IUPAC3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)13-14(20)18(9-12(19)17-13)8-10-4-6-11(16)7-5-10/h4-7,13H,8-9H2,1-3H3,(H,17,19)
InChIKeyRQVACGUCDHQOCJ-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.21
Rot. Bonds2

About 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione

3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione (PubChem CID 64880952) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
PubChem CID64880952
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)13-14(20)18(9-12(19)17-13)8-10-4-6-11(16)7-5-10/h4-7,13H,8-9H2,1-3H3,(H,17,19)
InChIKeyRQVACGUCDHQOCJ-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.21
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-[(4-chlorophenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione (CID 64880952) is 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione is CC(C)(C)C1NC(=O)CN(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione?
The InChIKey is RQVACGUCDHQOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,3)13-14(20)18(9-12(19)17-13)8-10-4-6-11(16)7-5-10/h4-7,13H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione?
3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione has a molecular weight of 294.78 g/mol, XLogP of 2.21, 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-[(4-chlorophenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64880952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).