1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione

C21H30ClN3O2 — CID 108965472

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O2/c1-16-6-5-9-25(15-16)20(27)21(2,3)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyYIHKQAHKIODPRH-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.27
Rot. Bonds3

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 108965472) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID108965472
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O2/c1-16-6-5-9-25(15-16)20(27)21(2,3)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyYIHKQAHKIODPRH-UHFFFAOYSA-N
XLogP3.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.27
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-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
2-(3-chlorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110436627
[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109124005
N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108966723
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108524936
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108964806
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108966816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione (CID 108965472) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione is CC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is YIHKQAHKIODPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-16-6-5-9-25(15-16)20(27)21(2,3)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 391.94 g/mol, XLogP of 3.27, 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-(3-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108965472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).