methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate

C19H20N2O4 — CID 108946152

IUPACmethyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4/c1-21(13-14-6-4-3-5-7-14)18(23)12-17(22)20-16-10-8-15(9-11-16)19(24)25-2/h3-11H,12-13H2,1-2H3,(H,20,22)
InChIKeyDHAGWTSHSUZWPU-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.46
Rot. Bonds6

About methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108946152) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate
PubChem CID108946152
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4/c1-21(13-14-6-4-3-5-7-14)18(23)12-17(22)20-16-10-8-15(9-11-16)19(24)25-2/h3-11H,12-13H2,1-2H3,(H,20,22)
InChIKeyDHAGWTSHSUZWPU-UHFFFAOYSA-N
XLogP2.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108518797
methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
CID 54842086
N'-benzyl-N-(3-methoxyphenyl)-N'-methylpropanediamide
CID 108946133
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
N'-benzyl-N'-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]propanediamide
CID 108946159
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108947389
methyl 4-[[2-(N-ethylanilino)acetyl]amino]benzoate
CID 19661893
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate (CID 108946152) is methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is DHAGWTSHSUZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-21(13-14-6-4-3-5-7-14)18(23)12-17(22)20-16-10-8-15(9-11-16)19(24)25-2/h3-11H,12-13H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108946152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).