4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione

C14H19N3O2 — CID 66085437

IUPAC4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione
SMILESCc1cccc(C(C(C)N)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C14H19N3O2/c1-9-4-3-5-11(6-9)14(10(2)15)17-7-12(18)16-13(19)8-17/h3-6,10,14H,7-8,15H2,1-2H3,(H,16,18,19)
InChIKeyZKRYYDVYLOMGCK-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.34
Rot. Bonds3

About 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione

4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione (PubChem CID 66085437) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione
PubChem CID66085437
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione
SMILESCc1cccc(C(C(C)N)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C14H19N3O2/c1-9-4-3-5-11(6-9)14(10(2)15)17-7-12(18)16-13(19)8-17/h3-6,10,14H,7-8,15H2,1-2H3,(H,16,18,19)
InChIKeyZKRYYDVYLOMGCK-UHFFFAOYSA-N
XLogP0.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione (CID 66085437) is 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione is Cc1cccc(C(C(C)N)N2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione?
The InChIKey is ZKRYYDVYLOMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-4-3-5-11(6-9)14(10(2)15)17-7-12(18)16-13(19)8-17/h3-6,10,14H,7-8,15H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione?
4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione has a molecular weight of 261.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione is sourced from PubChem (CID 66085437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).