1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one

C12H18N2O — CID 89039015

IUPAC1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one
SMILESC=C/C(N)=C\C=C(/C)N1CCCCC1=O
InChIInChI=1S/C12H18N2O/c1-3-11(13)8-7-10(2)14-9-5-4-6-12(14)15/h3,7-8H,1,4-6,9,13H2,2H3/b10-7+,11-8+
InChIKeyGERQUJDWXYDKFP-AMMQDNIMSA-N
MW206.29 g/mol
LogP1.93
Rot. Bonds3

About 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one

1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one (PubChem CID 89039015) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one
PubChem CID89039015
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one
SMILESC=C/C(N)=C\C=C(/C)N1CCCCC1=O
InChIInChI=1S/C12H18N2O/c1-3-11(13)8-7-10(2)14-9-5-4-6-12(14)15/h3,7-8H,1,4-6,9,13H2,2H3/b10-7+,11-8+
InChIKeyGERQUJDWXYDKFP-AMMQDNIMSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one?
The IUPAC name of 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one (CID 89039015) is 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one?
The canonical SMILES for 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one is C=C/C(N)=C\C=C(/C)N1CCCCC1=O.
What is the InChIKey of 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one?
The InChIKey is GERQUJDWXYDKFP-AMMQDNIMSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-11(13)8-7-10(2)14-9-5-4-6-12(14)15/h3,7-8H,1,4-6,9,13H2,2H3/b10-7+,11-8+.
What are the key properties of 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one?
1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]piperidin-2-one is sourced from PubChem (CID 89039015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).