(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide

C14H24FN3O — CID 174095988

IUPAC(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide
SMILESC=C[C@H](C)C(=O)N(/C=C/CN1CCNCC1)CCF
InChIInChI=1S/C14H24FN3O/c1-3-13(2)14(19)18(10-5-15)9-4-8-17-11-6-16-7-12-17/h3-4,9,13,16H,1,5-8,10-12H2,2H3/b9-4+/t13-/m0/s1
InChIKeyVUYXRFBJFBWKHO-FAFAAHBOSA-N
MW269.36 g/mol
LogP1.03
Rot. Bonds7

About (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide

(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide (PubChem CID 174095988) has the molecular formula C14H24FN3O and a molecular weight of 269.36 g/mol. Its IUPAC name is (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide
PubChem CID174095988
Molecular FormulaC14H24FN3O
Molecular Weight269.36 g/mol
Exact Mass269.19
IUPAC Name(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide
SMILESC=C[C@H](C)C(=O)N(/C=C/CN1CCNCC1)CCF
InChIInChI=1S/C14H24FN3O/c1-3-13(2)14(19)18(10-5-15)9-4-8-17-11-6-16-7-12-17/h3-4,9,13,16H,1,5-8,10-12H2,2H3/b9-4+/t13-/m0/s1
InChIKeyVUYXRFBJFBWKHO-FAFAAHBOSA-N
XLogP1.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide?
The IUPAC name of (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide (CID 174095988) is (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide.
What is the SMILES notation for (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide?
The canonical SMILES for (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide is C=C[C@H](C)C(=O)N(/C=C/CN1CCNCC1)CCF.
What is the InChIKey of (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide?
The InChIKey is VUYXRFBJFBWKHO-FAFAAHBOSA-N. The full InChI is InChI=1S/C14H24FN3O/c1-3-13(2)14(19)18(10-5-15)9-4-8-17-11-6-16-7-12-17/h3-4,9,13,16H,1,5-8,10-12H2,2H3/b9-4+/t13-/m0/s1.
What are the key properties of (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide?
(2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide has a molecular weight of 269.36 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoroethyl)-2-methyl-N-[(E)-3-piperazin-1-ylprop-1-enyl]but-3-enamide is sourced from PubChem (CID 174095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).