methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate

C22H25FN4O4 — CID 42269213

IUPACmethyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN4O4/c1-31-22(30)16-6-8-17(9-7-16)25-21(29)20(28)24-10-11-26-12-14-27(15-13-26)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyJUYRYUQHZMEUJL-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 42269213) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID42269213
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN4O4/c1-31-22(30)16-6-8-17(9-7-16)25-21(29)20(28)24-10-11-26-12-14-27(15-13-26)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyJUYRYUQHZMEUJL-UHFFFAOYSA-N
XLogP1.49
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.49
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-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate (CID 42269213) is methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is JUYRYUQHZMEUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-31-22(30)16-6-8-17(9-7-16)25-21(29)20(28)24-10-11-26-12-14-27(15-13-26)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 428.46 g/mol, XLogP of 1.49, 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-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 42269213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).