4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one

C17H22Cl2N2O2 — CID 108569833

IUPAC4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22Cl2N2O2/c18-9-1-2-16(22)20-10-12-21(13-11-20)17(23)8-5-14-3-6-15(19)7-4-14/h3-4,6-7H,1-2,5,8-13H2
InChIKeyJBRZORVUEUOROI-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.96
Rot. Bonds6

About 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one

4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one (PubChem CID 108569833) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
PubChem CID108569833
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22Cl2N2O2/c18-9-1-2-16(22)20-10-12-21(13-11-20)17(23)8-5-14-3-6-15(19)7-4-14/h3-4,6-7H,1-2,5,8-13H2
InChIKeyJBRZORVUEUOROI-UHFFFAOYSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one 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

3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
3-(4-chlorophenyl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536947
3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535996
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108534171
1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108547690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one (CID 108569833) is 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one is O=C(CCCCl)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one?
The InChIKey is JBRZORVUEUOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c18-9-1-2-16(22)20-10-12-21(13-11-20)17(23)8-5-14-3-6-15(19)7-4-14/h3-4,6-7H,1-2,5,8-13H2.
What are the key properties of 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one?
4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one has a molecular weight of 357.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108569833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).