6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

C14H19N3O2 — CID 64880841

IUPAC6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)NCC(=O)N1Cc1ccncc1
InChIInChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)16-8-12(18)17(13)9-11-4-6-15-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyQOARXYBYUITTKP-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.95
Rot. Bonds4

About 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (PubChem CID 64880841) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
PubChem CID64880841
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)NCC(=O)N1Cc1ccncc1
InChIInChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)16-8-12(18)17(13)9-11-4-6-15-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyQOARXYBYUITTKP-UHFFFAOYSA-N
XLogP0.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (CID 64880841) is 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is CCC(C)C1C(=O)NCC(=O)N1Cc1ccncc1.
What is the InChIKey of 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is QOARXYBYUITTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)16-8-12(18)17(13)9-11-4-6-15-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,19).
What are the key properties of 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 64880841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).