4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde

C17H24N2O3 — CID 873914

IUPAC4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)14-4-6-15(7-5-14)22-12-16(21)19-10-8-18(13-20)9-11-19/h4-7,13H,8-12H2,1-3H3
InChIKeySJRZWIDXOGOZEG-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.66
Rot. Bonds4

About 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde

4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde (PubChem CID 873914) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde
PubChem CID873914
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)14-4-6-15(7-5-14)22-12-16(21)19-10-8-18(13-20)9-11-19/h4-7,13H,8-12H2,1-3H3
InChIKeySJRZWIDXOGOZEG-UHFFFAOYSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.66
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-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde (CID 873914) is 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde is CC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde?
The InChIKey is SJRZWIDXOGOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)14-4-6-15(7-5-14)22-12-16(21)19-10-8-18(13-20)9-11-19/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde?
4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenoxy)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 873914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).