1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione

C17H30N6O6 — CID 160999041

IUPAC1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione
SMILESC.CC1NC(=O)C(C)NC1=O.CN1CC(=O)N(C)CC1=O.O=C1CNC(=O)CN1
InChIInChI=1S/2C6H10N2O2.C4H6N2O2.CH4/c1-7-3-6(10)8(2)4-5(7)9;1-3-5(9)8-4(2)6(10)7-3;7-3-1-5-4(8)2-6-3;/h3-4H2,1-2H3;3-4H,1-2H3,(H,7,10)(H,8,9);1-2H2,(H,5,8)(H,6,7);1H4
InChIKeyTVPUKGHREYLBHS-UHFFFAOYSA-N
MW414.46 g/mol
LogP-3.21
Rot. Bonds

About 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione

1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione (PubChem CID 160999041) has the molecular formula C17H30N6O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione.

Molecular Properties

Compound Name1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione
PubChem CID160999041
Molecular FormulaC17H30N6O6
Molecular Weight414.46 g/mol
Exact Mass414.22
IUPAC Name1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione
SMILESC.CC1NC(=O)C(C)NC1=O.CN1CC(=O)N(C)CC1=O.O=C1CNC(=O)CN1
InChIInChI=1S/2C6H10N2O2.C4H6N2O2.CH4/c1-7-3-6(10)8(2)4-5(7)9;1-3-5(9)8-4(2)6(10)7-3;7-3-1-5-4(8)2-6-3;/h3-4H2,1-2H3;3-4H,1-2H3,(H,7,10)(H,8,9);1-2H2,(H,5,8)(H,6,7);1H4
InChIKeyTVPUKGHREYLBHS-UHFFFAOYSA-N
XLogP-3.21
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-3.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione?
The IUPAC name of 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione (CID 160999041) is 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione.
What is the SMILES notation for 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione?
The canonical SMILES for 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione is C.CC1NC(=O)C(C)NC1=O.CN1CC(=O)N(C)CC1=O.O=C1CNC(=O)CN1.
What is the InChIKey of 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione?
The InChIKey is TVPUKGHREYLBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2O2.C4H6N2O2.CH4/c1-7-3-6(10)8(2)4-5(7)9;1-3-5(9)8-4(2)6(10)7-3;7-3-1-5-4(8)2-6-3;/h3-4H2,1-2H3;3-4H,1-2H3,(H,7,10)(H,8,9);1-2H2,(H,5,8)(H,6,7);1H4.
What are the key properties of 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione?
1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione has a molecular weight of 414.46 g/mol, XLogP of -3.21, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazine-2,5-dione;3,6-dimethylpiperazine-2,5-dione;methane;piperazine-2,5-dione is sourced from PubChem (CID 160999041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).