[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C23H25FN2O3 — CID 46543912

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1F)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25FN2O3/c1-18(29-22(27)12-11-20-9-5-6-10-21(20)24)23(28)26-15-13-25(14-16-26)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyZLLQPGZJRGLXHT-VAWYXSNFSA-N
MW396.46 g/mol
LogP3.12
Rot. Bonds6

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 46543912) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID46543912
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1F)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25FN2O3/c1-18(29-22(27)12-11-20-9-5-6-10-21(20)24)23(28)26-15-13-25(14-16-26)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyZLLQPGZJRGLXHT-VAWYXSNFSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 46543912) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccccc1F)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is ZLLQPGZJRGLXHT-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-18(29-22(27)12-11-20-9-5-6-10-21(20)24)23(28)26-15-13-25(14-16-26)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 396.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46543912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).