methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate

C19H20N2O4 — CID 108945817

IUPACmethyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H20N2O4/c1-13-7-9-14(10-8-13)12-20-17(22)11-18(23)21-16-6-4-3-5-15(16)19(24)25-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJCFXATCSDNDFSL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108945817) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108945817
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H20N2O4/c1-13-7-9-14(10-8-13)12-20-17(22)11-18(23)21-16-6-4-3-5-15(16)19(24)25-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJCFXATCSDNDFSL-UHFFFAOYSA-N
XLogP2.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[(2-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945478
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946830
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891720
methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773484
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
N'-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propanediamide
CID 108945706
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate (CID 108945817) is methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is JCFXATCSDNDFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13-7-9-14(10-8-13)12-20-17(22)11-18(23)21-16-6-4-3-5-15(16)19(24)25-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108945817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).