3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione

C12H15N3O2 — CID 167091340

IUPAC3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione
SMILESCC1C=CC(NC2CCC(=O)NC2=O)=CN=C1
InChIInChI=1S/C12H15N3O2/c1-8-2-3-9(7-13-6-8)14-10-4-5-11(16)15-12(10)17/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16,17)
InChIKeyPHYUASUIAZBYFF-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.50
Rot. Bonds2

About 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione

3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione (PubChem CID 167091340) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione
PubChem CID167091340
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione
SMILESCC1C=CC(NC2CCC(=O)NC2=O)=CN=C1
InChIInChI=1S/C12H15N3O2/c1-8-2-3-9(7-13-6-8)14-10-4-5-11(16)15-12(10)17/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16,17)
InChIKeyPHYUASUIAZBYFF-UHFFFAOYSA-N
XLogP0.50
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione?
The IUPAC name of 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione (CID 167091340) is 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione?
The canonical SMILES for 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione is CC1C=CC(NC2CCC(=O)NC2=O)=CN=C1.
What is the InChIKey of 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione?
The InChIKey is PHYUASUIAZBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-2-3-9(7-13-6-8)14-10-4-5-11(16)15-12(10)17/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16,17).
What are the key properties of 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione?
3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione has a molecular weight of 233.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-3H-azepin-6-yl)amino]piperidine-2,6-dione is sourced from PubChem (CID 167091340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).