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

C16H22N2O2 — CID 64880959

IUPAC3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1cccc(CN2CC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-12(8-11)9-18-10-13(19)17-14(15(18)20)16(2,3)4/h5-8,14H,9-10H2,1-4H3,(H,17,19)
InChIKeySOGTVLTUGQIYIW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.87
Rot. Bonds2

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

3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 64880959) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID64880959
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1cccc(CN2CC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-12(8-11)9-18-10-13(19)17-14(15(18)20)16(2,3)4/h5-8,14H,9-10H2,1-4H3,(H,17,19)
InChIKeySOGTVLTUGQIYIW-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-[(3,5-dimethylphenyl)methyl]piperazine-2,5-dione
CID 64878866
3-tert-butyl-1-[(3-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880761
3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
CID 64880952
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 64880159
3-tert-butyl-1-[(2-ethylphenyl)methyl]piperazine-2,5-dione
CID 64973137
3-tert-butyl-1-[(2-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880585
1-[(2-bromophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
CID 64880775
3-tert-butyl-1-[(4,5-dimethylthiophen-2-yl)methyl]piperazine-2,5-dione
CID 65244363
3-tert-butyl-1-(pyridazin-3-ylmethyl)piperazine-2,5-dione
CID 106897997
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702110
1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
CID 64880408

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione (CID 64880959) is 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione is Cc1cccc(CN2CC(=O)NC(C(C)(C)C)C2=O)c1.
What is the InChIKey of 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is SOGTVLTUGQIYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-6-5-7-12(8-11)9-18-10-13(19)17-14(15(18)20)16(2,3)4/h5-8,14H,9-10H2,1-4H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione?
3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 1.87, 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-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64880959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).