methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate

C18H17FN2O4 — CID 108985257

IUPACmethyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)NCCc2ccccc2F)c1
InChIInChI=1S/C18H17FN2O4/c1-25-18(24)13-6-4-7-14(11-13)21-17(23)16(22)20-10-9-12-5-2-3-8-15(12)19/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyTYOFAZSMGXCKBD-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate

methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 108985257) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID108985257
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)NCCc2ccccc2F)c1
InChIInChI=1S/C18H17FN2O4/c1-25-18(24)13-6-4-7-14(11-13)21-17(23)16(22)20-10-9-12-5-2-3-8-15(12)19/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyTYOFAZSMGXCKBD-UHFFFAOYSA-N
XLogP1.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985259
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
3-(carbamoylamino)-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 9474305
N'-(2,6-difluorophenyl)-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985302
1-N-[2-(2-fluorophenyl)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047971
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
1-N-(3-acetylphenyl)-2-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137659
1-N'-(3-acetylphenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977413
N-[2-(2-fluorophenyl)ethyl]-N'-(2,3,4-trifluorophenyl)oxamide
CID 108985301
N'-[2,6-di(propan-2-yl)phenyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985279
N'-(3-acetylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]oxamide
CID 108986646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate (CID 108985257) is methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(=O)NCCc2ccccc2F)c1.
What is the InChIKey of methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is TYOFAZSMGXCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-25-18(24)13-6-4-7-14(11-13)21-17(23)16(22)20-10-9-12-5-2-3-8-15(12)19/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 344.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108985257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).