methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate

C21H24N2O3 — CID 132548762

IUPACmethyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-15-13-18(21(25)26-3)14-19(16(15)2)22-9-11-23(12-10-22)20(24)17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3
InChIKeyHBAXUFLZFGYPIL-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.05
Rot. Bonds3

About methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate

methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate (PubChem CID 132548762) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
PubChem CID132548762
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-15-13-18(21(25)26-3)14-19(16(15)2)22-9-11-23(12-10-22)20(24)17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3
InChIKeyHBAXUFLZFGYPIL-UHFFFAOYSA-N
XLogP3.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate 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

methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169334489
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
N'-benzoyl-4-(2,3-dimethylphenyl)piperazine-1-carbohydrazide
CID 51113389
methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
CID 108741319
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate (CID 132548762) is methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate?
The InChIKey is HBAXUFLZFGYPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-13-18(21(25)26-3)14-19(16(15)2)22-9-11-23(12-10-22)20(24)17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate?
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate has a molecular weight of 352.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate is sourced from PubChem (CID 132548762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).