1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione

C14H17ClN2O2 — CID 19325548

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O2/c1-11(18)14(19)17-8-6-16(7-9-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3
InChIKeyXFMLUVGGKZHTMJ-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione (PubChem CID 19325548) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
PubChem CID19325548
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O2/c1-11(18)14(19)17-8-6-16(7-9-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3
InChIKeyXFMLUVGGKZHTMJ-UHFFFAOYSA-N
XLogP1.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione 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

1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113104308
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
N-(1-acetylpiperidin-4-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 55446686
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione (CID 19325548) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The InChIKey is XFMLUVGGKZHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-11(18)14(19)17-8-6-16(7-9-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione has a molecular weight of 280.76 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 19325548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).