(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one

C17H23FN2O2 — CID 118289568

IUPAC(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
SMILESCCN1CCN(CC/C(=C\O)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-2-19-9-11-20(12-10-19)8-7-15(13-21)17(22)14-3-5-16(18)6-4-14/h3-6,13,21H,2,7-12H2,1H3/b15-13+
InChIKeyIFVLQSSZSQAYST-FYWRMAATSA-N
MW306.38 g/mol
LogP2.48
Rot. Bonds6

About (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one

(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one (PubChem CID 118289568) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one.

Molecular Properties

Compound Name(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
PubChem CID118289568
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
SMILESCCN1CCN(CC/C(=C\O)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-2-19-9-11-20(12-10-19)8-7-15(13-21)17(22)14-3-5-16(18)6-4-14/h3-6,13,21H,2,7-12H2,1H3/b15-13+
InChIKeyIFVLQSSZSQAYST-FYWRMAATSA-N
XLogP2.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
CID 1487673
carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten
CID 158558407
(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 12022043
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110306291
N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide;hydrochloride
CID 70382049
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-fluoroaniline
CID 62575931
ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate
CID 67837872
4-(4-ethylpiperazin-1-yl)butan-2-one
CID 20802873
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one?
The IUPAC name of (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one (CID 118289568) is (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one.
What is the SMILES notation for (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one?
The canonical SMILES for (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one is CCN1CCN(CC/C(=C\O)C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one?
The InChIKey is IFVLQSSZSQAYST-FYWRMAATSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-2-19-9-11-20(12-10-19)8-7-15(13-21)17(22)14-3-5-16(18)6-4-14/h3-6,13,21H,2,7-12H2,1H3/b15-13+.
What are the key properties of (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one?
(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one has a molecular weight of 306.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one is sourced from PubChem (CID 118289568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).