(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

C13H24FN3O — CID 135165387

IUPAC(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1
InChIInChI=1S/C13H24FN3O/c1-11(2)16-7-9-17(10-8-16)13(18)12(14)5-6-15(3)4/h5,11H,6-10H2,1-4H3/b12-5-
InChIKeyGZRIKQMKWYSSCO-XGICHPGQSA-N
MW257.35 g/mol
LogP0.95
Rot. Bonds4

About (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 135165387) has the molecular formula C13H24FN3O and a molecular weight of 257.35 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID135165387
Molecular FormulaC13H24FN3O
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1
InChIInChI=1S/C13H24FN3O/c1-11(2)16-7-9-17(10-8-16)13(18)12(14)5-6-15(3)4/h5,11H,6-10H2,1-4H3/b12-5-
InChIKeyGZRIKQMKWYSSCO-XGICHPGQSA-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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Related Compounds

(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 164740043
2-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 59553868
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(E)-4-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[2-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;bis(2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one);1-(2-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 158030872
(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 174261079
ethane;N-methyl-4-propan-2-ylpiperazine-1-carboxamide
CID 143433022
ethane;2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 145315809
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855
2,3-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 176724089
4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 58450079
3-amino-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 2756459
(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 90447182

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (CID 135165387) is (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1.
What is the InChIKey of (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is GZRIKQMKWYSSCO-XGICHPGQSA-N. The full InChI is InChI=1S/C13H24FN3O/c1-11(2)16-7-9-17(10-8-16)13(18)12(14)5-6-15(3)4/h5,11H,6-10H2,1-4H3/b12-5-.
What are the key properties of (Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-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)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 135165387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).