3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione

C16H20N4O2 — CID 170749022

IUPAC3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CC4CC(C3)N4)cc2)C(=O)N1
InChIInChI=1S/C16H20N4O2/c21-15-6-5-14(16(22)19-15)18-10-1-3-13(4-2-10)20-8-11-7-12(9-20)17-11/h1-4,11-12,14,17-18H,5-9H2,(H,19,21,22)
InChIKeyTZYKQEVTSCLEAZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.45
Rot. Bonds3

About 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione

3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione (PubChem CID 170749022) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione
PubChem CID170749022
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CC4CC(C3)N4)cc2)C(=O)N1
InChIInChI=1S/C16H20N4O2/c21-15-6-5-14(16(22)19-15)18-10-1-3-13(4-2-10)20-8-11-7-12(9-20)17-11/h1-4,11-12,14,17-18H,5-9H2,(H,19,21,22)
InChIKeyTZYKQEVTSCLEAZ-UHFFFAOYSA-N
XLogP0.45
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-piperidin-4-ylpiperidin-1-yl)anilino]piperidine-2,6-dione
CID 164719832
3-[4-(3-oxocyclobutyl)anilino]piperidine-2,6-dione
CID 166522118
3-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)anilino]piperidine-2,6-dione
CID 168735312
(3S)-3-(4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 166899562
3-[4-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]anilino]piperidine-2,6-dione
CID 166472103
3-[4-(ethylamino)anilino]piperidine-2,6-dione
CID 166729742
3-(4-ethynylanilino)piperidine-2,6-dione
CID 170917477
ethane;3-[4-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]anilino]piperidine-2,6-dione
CID 166472102
potassium 3-(anilino)piperidine-2,6-dione
CID 169190282
ethane;3-(4-propan-2-ylanilino)piperidine-2,6-dione
CID 170749152
3-(4-piperidin-3-ylanilino)piperidine-2,6-dione
CID 166117596
molecular hydrogen;3-(4-propan-2-ylanilino)piperidine-2,6-dione
CID 169188670

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione (CID 170749022) is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CC4CC(C3)N4)cc2)C(=O)N1.
What is the InChIKey of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione?
The InChIKey is TZYKQEVTSCLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-15-6-5-14(16(22)19-15)18-10-1-3-13(4-2-10)20-8-11-7-12(9-20)17-11/h1-4,11-12,14,17-18H,5-9H2,(H,19,21,22).
What are the key properties of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione?
3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione has a molecular weight of 300.36 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).