3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione

C16H23N3O2 — CID 82748760

IUPAC3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione
SMILESCCc1cccnc1CN1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C16H23N3O2/c1-4-11(3)15-16(21)19(10-14(20)18-15)9-13-12(5-2)7-6-8-17-13/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyCYYBMHAYLUPJJX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.52
Rot. Bonds5

About 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione

3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione (PubChem CID 82748760) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione
PubChem CID82748760
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione
SMILESCCc1cccnc1CN1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C16H23N3O2/c1-4-11(3)15-16(21)19(10-14(20)18-15)9-13-12(5-2)7-6-8-17-13/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyCYYBMHAYLUPJJX-UHFFFAOYSA-N
XLogP1.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione (CID 82748760) is 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione is CCc1cccnc1CN1CC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione?
The InChIKey is CYYBMHAYLUPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-11(3)15-16(21)19(10-14(20)18-15)9-13-12(5-2)7-6-8-17-13/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,20).
What are the key properties of 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione?
3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 82748760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).