1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione

C17H22ClN3O2 — CID 108941987

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1
InChIInChI=1S/C17H22ClN3O2/c18-14-4-3-5-15(12-14)19-8-10-21(11-9-19)17(23)13-16(22)20-6-1-2-7-20/h3-5,12H,1-2,6-11,13H2
InChIKeyAUYFTOOCOMDSBT-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.00
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione (PubChem CID 108941987) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
PubChem CID108941987
Molecular FormulaC17H22ClN3O2
Molecular Weight335.83 g/mol
Exact Mass335.14
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1
InChIInChI=1S/C17H22ClN3O2/c18-14-4-3-5-15(12-14)19-8-10-21(11-9-19)17(23)13-16(22)20-6-1-2-7-20/h3-5,12H,1-2,6-11,13H2
InChIKeyAUYFTOOCOMDSBT-UHFFFAOYSA-N
XLogP2.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
1-(3-chlorophenyl)azonane
CID 145391535

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione (CID 108941987) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione is O=C(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is AUYFTOOCOMDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c18-14-4-3-5-15(12-14)19-8-10-21(11-9-19)17(23)13-16(22)20-6-1-2-7-20/h3-5,12H,1-2,6-11,13H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 335.83 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 108941987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).