(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide

C15H22FN3O — CID 121388545

IUPAC(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide
SMILESC=CC(=O)N1CCC[C@@H](/N=C(NC(=C)C)\C(F)=C/C)C1
InChIInChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12H,2-3,7-10H2,1,4H3,(H,17,18)/b13-5+/t12-/m1/s1
InChIKeyGLBPDKYTMLYWCQ-OJJLOJBKSA-N
MW279.36 g/mol
LogP2.56
Rot. Bonds4

About (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide

(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide (PubChem CID 121388545) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide
PubChem CID121388545
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide
SMILESC=CC(=O)N1CCC[C@@H](/N=C(NC(=C)C)\C(F)=C/C)C1
InChIInChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12H,2-3,7-10H2,1,4H3,(H,17,18)/b13-5+/t12-/m1/s1
InChIKeyGLBPDKYTMLYWCQ-OJJLOJBKSA-N
XLogP2.56
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide?
The IUPAC name of (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide (CID 121388545) is (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide.
What is the SMILES notation for (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide?
The canonical SMILES for (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide is C=CC(=O)N1CCC[C@@H](/N=C(NC(=C)C)\C(F)=C/C)C1.
What is the InChIKey of (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide?
The InChIKey is GLBPDKYTMLYWCQ-OJJLOJBKSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12H,2-3,7-10H2,1,4H3,(H,17,18)/b13-5+/t12-/m1/s1.
What are the key properties of (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide?
(E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide has a molecular weight of 279.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N'-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-prop-1-en-2-ylbut-2-enimidamide is sourced from PubChem (CID 121388545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).