2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine

C11H23BrN4O2 — CID 70383837

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine
SMILESC1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C4H10N2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2
InChIKeyWXDABUDLFOZGOH-UHFFFAOYSA-N
MW323.24 g/mol
LogP0.31
Rot. Bonds3

About 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine

2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine (PubChem CID 70383837) has the molecular formula C11H23BrN4O2 and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine
PubChem CID70383837
Molecular FormulaC11H23BrN4O2
Molecular Weight323.24 g/mol
Exact Mass322.10
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine
SMILESC1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C4H10N2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2
InChIKeyWXDABUDLFOZGOH-UHFFFAOYSA-N
XLogP0.31
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine (CID 70383837) is 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine is C1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine?
The InChIKey is WXDABUDLFOZGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C4H10N2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine?
2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine has a molecular weight of 323.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;piperazine is sourced from PubChem (CID 70383837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).