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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone
CID 59105260
2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
[4-[(Z,2E)-2-ethylidene-1-phenylpent-3-enyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 174335677
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 163876395
1-(4-aminopiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 119374335
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
4-[2-[benzyl(propyl)amino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 78819158
2-[(4-fluorophenyl)methyl-pentylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801753
2-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)acetamide
CID 69403152
3-[benzyl(propan-2-yl)amino]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027223

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).