methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate

C17H16N2O4 — CID 108952857

IUPACmethyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C17H16N2O4/c1-23-17(22)12-6-5-9-14(10-12)19-16(21)11-15(20)18-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyYTRSEKAOWQVCAU-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate (PubChem CID 108952857) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
PubChem CID108952857
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C17H16N2O4/c1-23-17(22)12-6-5-9-14(10-12)19-16(21)11-15(20)18-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyYTRSEKAOWQVCAU-UHFFFAOYSA-N
XLogP2.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.44
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 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate?
The IUPAC name of methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate (CID 108952857) is methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate?
The InChIKey is YTRSEKAOWQVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-23-17(22)12-6-5-9-14(10-12)19-16(21)11-15(20)18-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate?
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 108952857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).