methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate

C23H29N3O3 — CID 9435369

IUPACmethyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H29N3O3/c1-17-6-4-9-21(18(17)2)24-22(27)16-26-12-10-25(11-13-26)15-19-7-5-8-20(14-19)23(28)29-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyUPOHKHVPRREEOR-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate

methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate (PubChem CID 9435369) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
PubChem CID9435369
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H29N3O3/c1-17-6-4-9-21(18(17)2)24-22(27)16-26-12-10-25(11-13-26)15-19-7-5-8-20(14-19)23(28)29-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyUPOHKHVPRREEOR-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate 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

2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
CID 122028519
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
N-(2,3-dimethylphenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 27859906
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22195741
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate (CID 9435369) is methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1.
What is the InChIKey of methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is UPOHKHVPRREEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-6-4-9-21(18(17)2)24-22(27)16-26-12-10-25(11-13-26)15-19-7-5-8-20(14-19)23(28)29-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27).
What are the key properties of methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 9435369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).