methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate

C23H27FN4O4 — CID 18578330

IUPACmethyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H27FN4O4/c1-27-11-13-28(14-12-27)20(16-3-7-18(24)8-4-16)15-25-21(29)22(30)26-19-9-5-17(6-10-19)23(31)32-2/h3-10,20H,11-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyLVAAHOKQBQCEBG-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.66
Rot. Bonds6

About methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate (PubChem CID 18578330) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
PubChem CID18578330
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Namemethyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H27FN4O4/c1-27-11-13-28(14-12-27)20(16-3-7-18(24)8-4-16)15-25-21(29)22(30)26-19-9-5-17(6-10-19)23(31)32-2/h3-10,20H,11-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyLVAAHOKQBQCEBG-UHFFFAOYSA-N
XLogP1.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate (CID 18578330) is methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is LVAAHOKQBQCEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-27-11-13-28(14-12-27)20(16-3-7-18(24)8-4-16)15-25-21(29)22(30)26-19-9-5-17(6-10-19)23(31)32-2/h3-10,20H,11-15H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 442.49 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 18578330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).