1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione

C19H26ClN3O2 — CID 108958404

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCCC1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,17(24)22-8-3-4-9-22)18(25)23-12-10-21(11-13-23)16-7-5-6-15(20)14-16/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyZZIJMKAOBJSKQC-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione (PubChem CID 108958404) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
PubChem CID108958404
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCCC1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,17(24)22-8-3-4-9-22)18(25)23-12-10-21(11-13-23)16-7-5-6-15(20)14-16/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyZZIJMKAOBJSKQC-UHFFFAOYSA-N
XLogP2.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.64
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-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108965472
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
CID 62833198
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108958212
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
1-(3-chlorophenyl)azonane
CID 145391535
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione (CID 108958404) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione is CC(C)(C(=O)N1CCCC1)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is ZZIJMKAOBJSKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2,17(24)22-8-3-4-9-22)18(25)23-12-10-21(11-13-23)16-7-5-6-15(20)14-16/h5-7,14H,3-4,8-13H2,1-2H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 363.89 g/mol, XLogP of 2.64, 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]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 108958404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).