(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one

C17H23FN2O — CID 132969898

IUPAC(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN(C(=O)/C=C(\C)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3/b13-10+
InChIKeyVSDBKUJTSXBLAK-JLHYYAGUSA-N
MW290.38 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 132969898) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID132969898
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN(C(=O)/C=C(\C)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3/b13-10+
InChIKeyVSDBKUJTSXBLAK-JLHYYAGUSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 126778619
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 126775432
(E)-3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 132965539
[1-(4-fluorophenyl)cyclopentyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398088
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
[1-(4-fluorophenyl)pyrazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395031

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one (CID 132969898) is (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one is CNCC1CCCN(C(=O)/C=C(\C)c2ccc(F)cc2)C1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is VSDBKUJTSXBLAK-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3/b13-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 290.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132969898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).