4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde

C13H14BrClN2O3 — CID 1048021

IUPAC4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C13H14BrClN2O3/c14-11-7-10(15)1-2-12(11)20-8-13(19)17-5-3-16(9-18)4-6-17/h1-2,7,9H,3-6,8H2
InChIKeyULGCYUWXZJJIEP-UHFFFAOYSA-N
MW361.62 g/mol
LogP1.78
Rot. Bonds4

About 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde

4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde (PubChem CID 1048021) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde
PubChem CID1048021
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C13H14BrClN2O3/c14-11-7-10(15)1-2-12(11)20-8-13(19)17-5-3-16(9-18)4-6-17/h1-2,7,9H,3-6,8H2
InChIKeyULGCYUWXZJJIEP-UHFFFAOYSA-N
XLogP1.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde (CID 1048021) is 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The InChIKey is ULGCYUWXZJJIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c14-11-7-10(15)1-2-12(11)20-8-13(19)17-5-3-16(9-18)4-6-17/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde?
4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde has a molecular weight of 361.62 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 1048021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).