3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione

C16H30N2O2 — CID 64964224

IUPAC3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione
SMILESCCCCCC(C)N1C(=O)C(C(C)(C)C)NC(=O)C1C
InChIInChI=1S/C16H30N2O2/c1-7-8-9-10-11(2)18-12(3)14(19)17-13(15(18)20)16(4,5)6/h11-13H,7-10H2,1-6H3,(H,17,19)
InChIKeyFDYOWCVSFZIECO-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.72
Rot. Bonds5

About 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione

3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione (PubChem CID 64964224) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione
PubChem CID64964224
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione
SMILESCCCCCC(C)N1C(=O)C(C(C)(C)C)NC(=O)C1C
InChIInChI=1S/C16H30N2O2/c1-7-8-9-10-11(2)18-12(3)14(19)17-13(15(18)20)16(4,5)6/h11-13H,7-10H2,1-6H3,(H,17,19)
InChIKeyFDYOWCVSFZIECO-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-6-methyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965035
3-tert-butyl-6-methyl-1-pentan-2-ylpiperazine-2,5-dione
CID 64957247
3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione
CID 106027619
3-cyclopropyl-1-hexan-2-yl-6-methylpiperazine-2,5-dione
CID 64969099
1-hexan-2-yl-6-methyl-3-propylpiperazine-2,5-dione
CID 64969088
3-tert-butyl-6-methyl-1-octylpiperazine-2,5-dione
CID 64902838
3-tert-butyl-6-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64900734
3,3-diethyl-6-methyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965106
3-tert-butyl-6-methyl-1-[1-(1,3-thiazol-2-yl)propyl]piperazine-2,5-dione
CID 64972686
3-cyclopropyl-1-heptan-2-yl-3,6-dimethylpiperazine-2,5-dione
CID 64964376
3-ethyl-3,6-dimethyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965046
3-tert-butyl-1-pentyl-6-propylpiperazine-2,5-dione
CID 64901503

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione (CID 64964224) is 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione is CCCCCC(C)N1C(=O)C(C(C)(C)C)NC(=O)C1C.
What is the InChIKey of 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione?
The InChIKey is FDYOWCVSFZIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-7-8-9-10-11(2)18-12(3)14(19)17-13(15(18)20)16(4,5)6/h11-13H,7-10H2,1-6H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione?
3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione has a molecular weight of 282.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-heptan-2-yl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64964224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).