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

C23H25FN2O3 — CID 46538291

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25FN2O3/c1-18(29-22(27)11-10-19-8-5-9-21(24)16-19)23(28)26-14-12-25(13-15-26)17-20-6-3-2-4-7-20/h2-11,16,18H,12-15,17H2,1H3/b11-10+
InChIKeyKUKQXSVZNVINTH-ZHACJKMWSA-N
MW396.46 g/mol
LogP3.12
Rot. Bonds6

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

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 46538291) 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-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID46538291
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25FN2O3/c1-18(29-22(27)11-10-19-8-5-9-21(24)16-19)23(28)26-14-12-25(13-15-26)17-20-6-3-2-4-7-20/h2-11,16,18H,12-15,17H2,1H3/b11-10+
InChIKeyKUKQXSVZNVINTH-ZHACJKMWSA-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-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 46538291) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is KUKQXSVZNVINTH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-18(29-22(27)11-10-19-8-5-9-21(24)16-19)23(28)26-14-12-25(13-15-26)17-20-6-3-2-4-7-20/h2-11,16,18H,12-15,17H2,1H3/b11-10+.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-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-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).