(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one

C13H24FN3O — CID 142388383

IUPAC(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
SMILESCCN1CCN(C(=O)/C(F)=C/CN(C)C)CC1C
InChIInChI=1S/C13H24FN3O/c1-5-16-8-9-17(10-11(16)2)13(18)12(14)6-7-15(3)4/h6,11H,5,7-10H2,1-4H3/b12-6-
InChIKeyUIRVPPLAUQDPFX-SDQBBNPISA-N
MW257.35 g/mol
LogP0.95
Rot. Bonds4

About (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one

(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one (PubChem CID 142388383) has the molecular formula C13H24FN3O and a molecular weight of 257.35 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
PubChem CID142388383
Molecular FormulaC13H24FN3O
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
SMILESCCN1CCN(C(=O)/C(F)=C/CN(C)C)CC1C
InChIInChI=1S/C13H24FN3O/c1-5-16-8-9-17(10-11(16)2)13(18)12(14)6-7-15(3)4/h6,11H,5,7-10H2,1-4H3/b12-6-
InChIKeyUIRVPPLAUQDPFX-SDQBBNPISA-N
XLogP0.95
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The IUPAC name of (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one (CID 142388383) is (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The canonical SMILES for (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one is CCN1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.
What is the InChIKey of (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The InChIKey is UIRVPPLAUQDPFX-SDQBBNPISA-N. The full InChI is InChI=1S/C13H24FN3O/c1-5-16-8-9-17(10-11(16)2)13(18)12(14)6-7-15(3)4/h6,11H,5,7-10H2,1-4H3/b12-6-.
What are the key properties of (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one has a molecular weight of 257.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one is sourced from PubChem (CID 142388383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).