1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione

C19H25ClN4O3 — CID 108944892

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C19H25ClN4O3/c1-15(25)21-5-9-23(10-6-21)18(26)14-19(27)24-11-7-22(8-12-24)17-4-2-3-16(20)13-17/h2-4,13H,5-12,14H2,1H3
InChIKeyZEXSGRVDMUJDEC-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.07
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione

1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione (PubChem CID 108944892) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
PubChem CID108944892
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C19H25ClN4O3/c1-15(25)21-5-9-23(10-6-21)18(26)14-19(27)24-11-7-22(8-12-24)17-4-2-3-16(20)13-17/h2-4,13H,5-12,14H2,1H3
InChIKeyZEXSGRVDMUJDEC-UHFFFAOYSA-N
XLogP1.07
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119874775
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
N-tert-butyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166120
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-3-oxopropanamide
CID 108950660
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione (CID 108944892) is 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione is CC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione?
The InChIKey is ZEXSGRVDMUJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-15(25)21-5-9-23(10-6-21)18(26)14-19(27)24-11-7-22(8-12-24)17-4-2-3-16(20)13-17/h2-4,13H,5-12,14H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione?
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione has a molecular weight of 392.89 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione is sourced from PubChem (CID 108944892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).