2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone

C33H38FN3O — CID 72518146

IUPAC2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone
SMILESCC=CC(=CC)C(c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H38FN3O/c1-3-11-29(4-2)33(30-16-18-31(34)19-17-30)37-22-20-36(21-23-37)32(38)26-35(24-27-12-7-5-8-13-27)25-28-14-9-6-10-15-28/h3-19,33H,20-26H2,1-2H3
InChIKeyRTVBVFPLCGOEFC-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.24
Rot. Bonds10

About 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone

2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone (PubChem CID 72518146) has the molecular formula C33H38FN3O and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone
PubChem CID72518146
Molecular FormulaC33H38FN3O
Molecular Weight511.69 g/mol
Exact Mass511.30
IUPAC Name2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone
SMILESCC=CC(=CC)C(c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H38FN3O/c1-3-11-29(4-2)33(30-16-18-31(34)19-17-30)37-22-20-36(21-23-37)32(38)26-35(24-27-12-7-5-8-13-27)25-28-14-9-6-10-15-28/h3-19,33H,20-26H2,1-2H3
InChIKeyRTVBVFPLCGOEFC-UHFFFAOYSA-N
XLogP6.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone (CID 72518146) is 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone is CC=CC(=CC)C(c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone?
The InChIKey is RTVBVFPLCGOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O/c1-3-11-29(4-2)33(30-16-18-31(34)19-17-30)37-22-20-36(21-23-37)32(38)26-35(24-27-12-7-5-8-13-27)25-28-14-9-6-10-15-28/h3-19,33H,20-26H2,1-2H3.
What are the key properties of 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone?
2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone has a molecular weight of 511.69 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 72518146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).