(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione

C12H23N3O2 — CID 23640881

IUPAC(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione
SMILESCCCCN1C(=O)C(=O)NC[C@@H]1CCCCN
InChIInChI=1S/C12H23N3O2/c1-2-3-8-15-10(6-4-5-7-13)9-14-11(16)12(15)17/h10H,2-9,13H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyJVCBLZICUNMBAW-JTQLQIEISA-N
MW241.33 g/mol
LogP0.24
Rot. Bonds7

About (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione

(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione (PubChem CID 23640881) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione
PubChem CID23640881
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione
SMILESCCCCN1C(=O)C(=O)NC[C@@H]1CCCCN
InChIInChI=1S/C12H23N3O2/c1-2-3-8-15-10(6-4-5-7-13)9-14-11(16)12(15)17/h10H,2-9,13H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyJVCBLZICUNMBAW-JTQLQIEISA-N
XLogP0.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione?
The IUPAC name of (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione (CID 23640881) is (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione.
What is the SMILES notation for (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione?
The canonical SMILES for (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione is CCCCN1C(=O)C(=O)NC[C@@H]1CCCCN.
What is the InChIKey of (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione?
The InChIKey is JVCBLZICUNMBAW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-3-8-15-10(6-4-5-7-13)9-14-11(16)12(15)17/h10H,2-9,13H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione?
(6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione has a molecular weight of 241.33 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-aminobutyl)-1-butylpiperazine-2,3-dione is sourced from PubChem (CID 23640881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).