ethyl 2-(phenyliminomethylideneamino)butanoate

C13H16N2O2 — CID 11148972

IUPACethyl 2-(phenyliminomethylideneamino)butanoate
SMILESCCOC(=O)C(CC)N=C=Nc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-10-14-11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3
InChIKeyZWSDOGFDHHPBNY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-(phenyliminomethylideneamino)butanoate

ethyl 2-(phenyliminomethylideneamino)butanoate (PubChem CID 11148972) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(phenyliminomethylideneamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(phenyliminomethylideneamino)butanoate
PubChem CID11148972
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(phenyliminomethylideneamino)butanoate
SMILESCCOC(=O)C(CC)N=C=Nc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-10-14-11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3
InChIKeyZWSDOGFDHHPBNY-UHFFFAOYSA-N
XLogP2.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
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ethyl (2R)-2-triphenylstannylpropanoate
CID 99771305
ethyl 2-phenylbutanoate;sulfane
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ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
CID 98115152
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenyliminomethylideneamino)butanoate?
The IUPAC name of ethyl 2-(phenyliminomethylideneamino)butanoate (CID 11148972) is ethyl 2-(phenyliminomethylideneamino)butanoate.
What is the SMILES notation for ethyl 2-(phenyliminomethylideneamino)butanoate?
The canonical SMILES for ethyl 2-(phenyliminomethylideneamino)butanoate is CCOC(=O)C(CC)N=C=Nc1ccccc1.
What is the InChIKey of ethyl 2-(phenyliminomethylideneamino)butanoate?
The InChIKey is ZWSDOGFDHHPBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-10-14-11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(phenyliminomethylideneamino)butanoate?
ethyl 2-(phenyliminomethylideneamino)butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenyliminomethylideneamino)butanoate is sourced from PubChem (CID 11148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).