(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione

C18H32N2O2 — CID 53299343

IUPAC(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione
SMILESCCC(C)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1
InChIInChI=1S/C18H32N2O2/c1-3-14(2)16-13-19-17(21)18(22)20(16)12-8-7-11-15-9-5-4-6-10-15/h14-16H,3-13H2,1-2H3,(H,19,21)/t14?,16-/m1/s1
InChIKeyAMNMWHBUQNRYJD-BZSJEYESSA-N
MW308.47 g/mol
LogP3.11
Rot. Bonds7

About (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione

(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione (PubChem CID 53299343) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione
PubChem CID53299343
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione
SMILESCCC(C)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1
InChIInChI=1S/C18H32N2O2/c1-3-14(2)16-13-19-17(21)18(22)20(16)12-8-7-11-15-9-5-4-6-10-15/h14-16H,3-13H2,1-2H3,(H,19,21)/t14?,16-/m1/s1
InChIKeyAMNMWHBUQNRYJD-BZSJEYESSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione?
The IUPAC name of (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione (CID 53299343) is (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione is CCC(C)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1.
What is the InChIKey of (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione?
The InChIKey is AMNMWHBUQNRYJD-BZSJEYESSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-14(2)16-13-19-17(21)18(22)20(16)12-8-7-11-15-9-5-4-6-10-15/h14-16H,3-13H2,1-2H3,(H,19,21)/t14?,16-/m1/s1.
What are the key properties of (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione?
(6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione has a molecular weight of 308.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butan-2-yl-1-(4-cyclohexylbutyl)piperazine-2,3-dione is sourced from PubChem (CID 53299343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).