4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane

C14H22N2O — CID 142850805

IUPAC4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane
SMILESCC.O=CN1CCN(C2=CCC=CC=C2)CC1
InChIInChI=1S/C12H16N2O.C2H6/c15-11-13-7-9-14(10-8-13)12-5-3-1-2-4-6-12;1-2/h1-3,5-6,11H,4,7-10H2;1-2H3
InChIKeyXJFWKNJPKWLNAC-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.19
Rot. Bonds2

About 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane

4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane (PubChem CID 142850805) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane
PubChem CID142850805
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane
SMILESCC.O=CN1CCN(C2=CCC=CC=C2)CC1
InChIInChI=1S/C12H16N2O.C2H6/c15-11-13-7-9-14(10-8-13)12-5-3-1-2-4-6-12;1-2/h1-3,5-6,11H,4,7-10H2;1-2H3
InChIKeyXJFWKNJPKWLNAC-UHFFFAOYSA-N
XLogP2.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane (CID 142850805) is 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane is CC.O=CN1CCN(C2=CCC=CC=C2)CC1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane?
The InChIKey is XJFWKNJPKWLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C2H6/c15-11-13-7-9-14(10-8-13)12-5-3-1-2-4-6-12;1-2/h1-3,5-6,11H,4,7-10H2;1-2H3.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane?
4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane has a molecular weight of 234.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane is sourced from PubChem (CID 142850805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).