ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

C14H19FN2O2 — CID 91727269

IUPACethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-5-7-12(15)8-6-11/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyYWMNYZKYHQYREJ-MHWRWJLKSA-N
MW266.32 g/mol
LogP2.41
Rot. Bonds6

About ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (PubChem CID 91727269) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
PubChem CID91727269
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Nameethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-5-7-12(15)8-6-11/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyYWMNYZKYHQYREJ-MHWRWJLKSA-N
XLogP2.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (CID 91727269) is ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is CCOC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is YWMNYZKYHQYREJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-5-7-12(15)8-6-11/h5-8,10,13H,4,9H2,1-3H3/b16-10+.
What are the key properties of ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 266.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 91727269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).