(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide

C15H20FN3O — CID 43600198

IUPAC(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCN1CCNCC1
InChIInChI=1S/C15H20FN3O/c16-14-4-1-13(2-5-14)3-6-15(20)18-9-12-19-10-7-17-8-11-19/h1-6,17H,7-12H2,(H,18,20)/b6-3+
InChIKeyVYTYNUFBLXBENN-ZZXKWVIFSA-N
MW277.34 g/mol
LogP0.86
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 43600198) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID43600198
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCN1CCNCC1
InChIInChI=1S/C15H20FN3O/c16-14-4-1-13(2-5-14)3-6-15(20)18-9-12-19-10-7-17-8-11-19/h1-6,17H,7-12H2,(H,18,20)/b6-3+
InChIKeyVYTYNUFBLXBENN-ZZXKWVIFSA-N
XLogP0.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 43600198) is (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCN1CCNCC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is VYTYNUFBLXBENN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H20FN3O/c16-14-4-1-13(2-5-14)3-6-15(20)18-9-12-19-10-7-17-8-11-19/h1-6,17H,7-12H2,(H,18,20)/b6-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 277.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 43600198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).