ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate

C21H25NO3 — CID 127042485

IUPACethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-3-18(21(24)25-4-2)14-16-10-12-19(13-11-16)20(23)22-15-17-8-6-5-7-9-17/h5-13,18H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyMILRTCDQWFEEEQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.75
Rot. Bonds8

About ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate

ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate (PubChem CID 127042485) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate
PubChem CID127042485
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-3-18(21(24)25-4-2)14-16-10-12-19(13-11-16)20(23)22-15-17-8-6-5-7-9-17/h5-13,18H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyMILRTCDQWFEEEQ-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate (CID 127042485) is ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate?
The InChIKey is MILRTCDQWFEEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-18(21(24)25-4-2)14-16-10-12-19(13-11-16)20(23)22-15-17-8-6-5-7-9-17/h5-13,18H,3-4,14-15H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate?
ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate has a molecular weight of 339.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate is sourced from PubChem (CID 127042485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).