1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione

C12H22N2O2 — CID 79452512

IUPAC1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)(C)N(C(C)CC)C1=O
InChIInChI=1S/C12H22N2O2/c1-6-8(3)14-10(15)9(7-2)13-11(16)12(14,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)
InChIKeyOOLUFYURJNQPOR-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.30
Rot. Bonds3

About 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione

1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione (PubChem CID 79452512) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione
PubChem CID79452512
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)(C)N(C(C)CC)C1=O
InChIInChI=1S/C12H22N2O2/c1-6-8(3)14-10(15)9(7-2)13-11(16)12(14,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)
InChIKeyOOLUFYURJNQPOR-UHFFFAOYSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione (CID 79452512) is 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione is CCC1NC(=O)C(C)(C)N(C(C)CC)C1=O.
What is the InChIKey of 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The InChIKey is OOLUFYURJNQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-8(3)14-10(15)9(7-2)13-11(16)12(14,4)5/h8-9H,6-7H2,1-5H3,(H,13,16).
What are the key properties of 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-6,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 79452512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).