ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate

C19H21NO3 — CID 2836840

IUPACethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H21NO3/c1-3-23-19(22)16(13-15-10-5-4-6-11-15)18(21)20-17-12-8-7-9-14(17)2/h4-12,16H,3,13H2,1-2H3,(H,20,21)
InChIKeyYUAAVRQRVMHLKD-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate

ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate (PubChem CID 2836840) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate
PubChem CID2836840
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H21NO3/c1-3-23-19(22)16(13-15-10-5-4-6-11-15)18(21)20-17-12-8-7-9-14(17)2/h4-12,16H,3,13H2,1-2H3,(H,20,21)
InChIKeyYUAAVRQRVMHLKD-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate (CID 2836840) is ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C.
What is the InChIKey of ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate?
The InChIKey is YUAAVRQRVMHLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-23-19(22)16(13-15-10-5-4-6-11-15)18(21)20-17-12-8-7-9-14(17)2/h4-12,16H,3,13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate?
ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate has a molecular weight of 311.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(2-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 2836840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).