1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one

C14H21FN2O — CID 142246753

IUPAC1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one
SMILESCCN/C=C/C=C(\C=C(/C)F)N1C(=O)CCC1C
InChIInChI=1S/C14H21FN2O/c1-4-16-9-5-6-13(10-11(2)15)17-12(3)7-8-14(17)18/h5-6,9-10,12,16H,4,7-8H2,1-3H3/b9-5+,11-10+,13-6+
InChIKeyJHAMWTUMNKRAQW-FIFFSLMYSA-N
MW252.33 g/mol
LogP2.88
Rot. Bonds5

About 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one

1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one (PubChem CID 142246753) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one
PubChem CID142246753
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one
SMILESCCN/C=C/C=C(\C=C(/C)F)N1C(=O)CCC1C
InChIInChI=1S/C14H21FN2O/c1-4-16-9-5-6-13(10-11(2)15)17-12(3)7-8-14(17)18/h5-6,9-10,12,16H,4,7-8H2,1-3H3/b9-5+,11-10+,13-6+
InChIKeyJHAMWTUMNKRAQW-FIFFSLMYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one with MolForge

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Related Compounds

N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
CID 143541698
2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 162581895
1-methyl-2H-pyridine;pyrrolidin-2-one
CID 159514985
N-pentan-2-yl-4-(2H-pyridin-1-yl)butanamide
CID 175905387
4-amino-N-(1-ethyl-6-oxo-3-pyridinyl)pentanamide
CID 64096083
4-amino-N-(6-oxo-1-propyl-3-pyridinyl)pentanamide
CID 64096272
4-amino-N-(1-methyl-6-oxo-3-pyridinyl)pentanamide
CID 64096293
N-formyl-4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-methylamino]pentanamide
CID 176933591

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one (CID 142246753) is 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one is CCN/C=C/C=C(\C=C(/C)F)N1C(=O)CCC1C.
What is the InChIKey of 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one?
The InChIKey is JHAMWTUMNKRAQW-FIFFSLMYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-4-16-9-5-6-13(10-11(2)15)17-12(3)7-8-14(17)18/h5-6,9-10,12,16H,4,7-8H2,1-3H3/b9-5+,11-10+,13-6+.
What are the key properties of 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one?
1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 142246753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).