ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate

C21H25NO3 — CID 176730370

IUPACethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate
SMILESCCOC(=O)CC(CC(=O)N(C)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(24)16-18(14-17-10-6-4-7-11-17)15-20(23)22(2)19-12-8-5-9-13-19/h4-13,18H,3,14-16H2,1-2H3
InChIKeyUGFNOSYGUNJRIC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.85
Rot. Bonds8

About ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate

ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate (PubChem CID 176730370) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate
PubChem CID176730370
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate
SMILESCCOC(=O)CC(CC(=O)N(C)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(24)16-18(14-17-10-6-4-7-11-17)15-20(23)22(2)19-12-8-5-9-13-19/h4-13,18H,3,14-16H2,1-2H3
InChIKeyUGFNOSYGUNJRIC-UHFFFAOYSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate?
The IUPAC name of ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate (CID 176730370) is ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate.
What is the SMILES notation for ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate?
The canonical SMILES for ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate is CCOC(=O)CC(CC(=O)N(C)c1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate?
The InChIKey is UGFNOSYGUNJRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-25-21(24)16-18(14-17-10-6-4-7-11-17)15-20(23)22(2)19-12-8-5-9-13-19/h4-13,18H,3,14-16H2,1-2H3.
What are the key properties of ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate?
ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate has a molecular weight of 339.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-(N-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 176730370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).