3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal

C17H26N2O — CID 87694159

IUPAC3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal
SMILESCCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1
InChIInChI=1S/C17H26N2O/c1-4-18-8-10-19(11-9-18)16-7-5-6-15(12-16)13-17(2,3)14-20/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyRATFOCWRJQGBFC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds5

About 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal

3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal (PubChem CID 87694159) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal
PubChem CID87694159
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal
SMILESCCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1
InChIInChI=1S/C17H26N2O/c1-4-18-8-10-19(11-9-18)16-7-5-6-15(12-16)13-17(2,3)14-20/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyRATFOCWRJQGBFC-UHFFFAOYSA-N
XLogP2.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.60
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 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal (CID 87694159) is 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal is CCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal?
The InChIKey is RATFOCWRJQGBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-18-8-10-19(11-9-18)16-7-5-6-15(12-16)13-17(2,3)14-20/h5-7,12,14H,4,8-11,13H2,1-3H3.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal?
3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal has a molecular weight of 274.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal is sourced from PubChem (CID 87694159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).