1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione

C12H21BrN2O2 — CID 79936910

IUPAC1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(CC(CC)CBr)CC1=O
InChIInChI=1S/C12H21BrN2O2/c1-3-5-14-8-12(17)15(9-11(14)16)7-10(4-2)6-13/h10H,3-9H2,1-2H3
InChIKeyPVYJPYNGDWNSJO-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.49
Rot. Bonds6

About 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione

1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione (PubChem CID 79936910) has the molecular formula C12H21BrN2O2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione
PubChem CID79936910
Molecular FormulaC12H21BrN2O2
Molecular Weight305.22 g/mol
Exact Mass304.08
IUPAC Name1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(CC(CC)CBr)CC1=O
InChIInChI=1S/C12H21BrN2O2/c1-3-5-14-8-12(17)15(9-11(14)16)7-10(4-2)6-13/h10H,3-9H2,1-2H3
InChIKeyPVYJPYNGDWNSJO-UHFFFAOYSA-N
XLogP1.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-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 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione?
The IUPAC name of 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione (CID 79936910) is 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione is CCCN1CC(=O)N(CC(CC)CBr)CC1=O.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione?
The InChIKey is PVYJPYNGDWNSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2/c1-3-5-14-8-12(17)15(9-11(14)16)7-10(4-2)6-13/h10H,3-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione?
1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione has a molecular weight of 305.22 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-4-propylpiperazine-2,5-dione is sourced from PubChem (CID 79936910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).