4-(3-piperazin-1-ylphenyl)but-3-enal

C14H18N2O — CID 170482633

IUPAC4-(3-piperazin-1-ylphenyl)but-3-enal
SMILESO=CCC=Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C14H18N2O/c17-11-2-1-4-13-5-3-6-14(12-13)16-9-7-15-8-10-16/h1,3-6,11-12,15H,2,7-10H2
InChIKeyVVHVWLLZLVEKKQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.70
Rot. Bonds4

About 4-(3-piperazin-1-ylphenyl)but-3-enal

4-(3-piperazin-1-ylphenyl)but-3-enal (PubChem CID 170482633) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(3-piperazin-1-ylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-piperazin-1-ylphenyl)but-3-enal
PubChem CID170482633
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-(3-piperazin-1-ylphenyl)but-3-enal
SMILESO=CCC=Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C14H18N2O/c17-11-2-1-4-13-5-3-6-14(12-13)16-9-7-15-8-10-16/h1,3-6,11-12,15H,2,7-10H2
InChIKeyVVHVWLLZLVEKKQ-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-(3-piperazin-1-ylphenyl)but-3-enal?
The IUPAC name of 4-(3-piperazin-1-ylphenyl)but-3-enal (CID 170482633) is 4-(3-piperazin-1-ylphenyl)but-3-enal.
What is the SMILES notation for 4-(3-piperazin-1-ylphenyl)but-3-enal?
The canonical SMILES for 4-(3-piperazin-1-ylphenyl)but-3-enal is O=CCC=Cc1cccc(N2CCNCC2)c1.
What is the InChIKey of 4-(3-piperazin-1-ylphenyl)but-3-enal?
The InChIKey is VVHVWLLZLVEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-11-2-1-4-13-5-3-6-14(12-13)16-9-7-15-8-10-16/h1,3-6,11-12,15H,2,7-10H2.
What are the key properties of 4-(3-piperazin-1-ylphenyl)but-3-enal?
4-(3-piperazin-1-ylphenyl)but-3-enal has a molecular weight of 230.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperazin-1-ylphenyl)but-3-enal is sourced from PubChem (CID 170482633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).