methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate

C21H23N3O4 — CID 108986079

IUPACmethyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H23N3O4/c1-15-5-3-8-18(13-15)23-9-11-24(12-10-23)20(26)19(25)22-17-7-4-6-16(14-17)21(27)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)
InChIKeyPEOHVONPCRQASR-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.07
Rot. Bonds3

About methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate

methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 108986079) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
PubChem CID108986079
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H23N3O4/c1-15-5-3-8-18(13-15)23-9-11-24(12-10-23)20(26)19(25)22-17-7-4-6-16(14-17)21(27)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)
InChIKeyPEOHVONPCRQASR-UHFFFAOYSA-N
XLogP2.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515042
N-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515725
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
N-(2-hydroxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514363
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
N-(2-methoxyethyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108505043
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486
N-cyclopentyl-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506027
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate (CID 108986079) is methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3cccc(C)c3)CC2)c1.
What is the InChIKey of methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is PEOHVONPCRQASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15-5-3-8-18(13-15)23-9-11-24(12-10-23)20(26)19(25)22-17-7-4-6-16(14-17)21(27)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108986079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).