methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H23FN2O4 — CID 108964231

IUPACmethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O4/c1-21(2,19(26)23-13-12-14-4-8-16(22)9-5-14)20(27)24-17-10-6-15(7-11-17)18(25)28-3/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUNIVOLHLUZIUMC-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108964231) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108964231
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Namemethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O4/c1-21(2,19(26)23-13-12-14-4-8-16(22)9-5-14)20(27)24-17-10-6-15(7-11-17)18(25)28-3/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUNIVOLHLUZIUMC-UHFFFAOYSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964253
N-(3-acetylphenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964225
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108964178
N-[2-(4-chlorophenyl)ethyl]-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108965059
N-[2-(4-chlorophenyl)ethyl]-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108965075
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
N-[2-(4-fluorophenyl)ethyl]-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964149
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
N-(3-cyanophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964248
N-(4-fluorophenyl)-N'-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanediamide
CID 108965915
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
methyl 4-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
CID 109122119

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108964231) is methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is UNIVOLHLUZIUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-21(2,19(26)23-13-12-14-4-8-16(22)9-5-14)20(27)24-17-10-6-15(7-11-17)18(25)28-3/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 386.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).