ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate

C16H19NO3 — CID 781824

IUPACethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,17H,2-6H2,1H3/b13-11+
InChIKeyQWIVUBAFMZZILY-ACCUITESSA-N
MW273.33 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate

ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate (PubChem CID 781824) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
PubChem CID781824
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,17H,2-6H2,1H3/b13-11+
InChIKeyQWIVUBAFMZZILY-ACCUITESSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate (CID 781824) is ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C2\CCCCC2=O)cc1.
What is the InChIKey of ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The InChIKey is QWIVUBAFMZZILY-ACCUITESSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,17H,2-6H2,1H3/b13-11+.
What are the key properties of ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate has a molecular weight of 273.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate is sourced from PubChem (CID 781824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).