diethyl 2-[anilino(phenyl)methyl]propanedioate

C20H23NO4 — CID 2899272

IUPACdiethyl 2-[anilino(phenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-24-19(22)17(20(23)25-4-2)18(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3
InChIKeyVCLKMTAYMZUWSX-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.58
Rot. Bonds8

About diethyl 2-[anilino(phenyl)methyl]propanedioate

diethyl 2-[anilino(phenyl)methyl]propanedioate (PubChem CID 2899272) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is diethyl 2-[anilino(phenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[anilino(phenyl)methyl]propanedioate
PubChem CID2899272
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namediethyl 2-[anilino(phenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-24-19(22)17(20(23)25-4-2)18(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3
InChIKeyVCLKMTAYMZUWSX-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[anilino(phenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[anilino(phenyl)methyl]propanedioate (CID 2899272) is diethyl 2-[anilino(phenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[anilino(phenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[anilino(phenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[anilino(phenyl)methyl]propanedioate?
The InChIKey is VCLKMTAYMZUWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-19(22)17(20(23)25-4-2)18(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[anilino(phenyl)methyl]propanedioate?
diethyl 2-[anilino(phenyl)methyl]propanedioate has a molecular weight of 341.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[anilino(phenyl)methyl]propanedioate is sourced from PubChem (CID 2899272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).