methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate

C18H23FN2O3 — CID 154683497

IUPACmethyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
SMILESCOC(=O)CCCCCN(C(=O)CCCF)c1cccc(C#N)c1
InChIInChI=1S/C18H23FN2O3/c1-24-18(23)10-3-2-4-12-21(17(22)9-6-11-19)16-8-5-7-15(13-16)14-20/h5,7-8,13H,2-4,6,9-12H2,1H3
InChIKeyRQIOAHDKPZDCCA-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.37
Rot. Bonds10

About methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate

methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate (PubChem CID 154683497) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
PubChem CID154683497
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namemethyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
SMILESCOC(=O)CCCCCN(C(=O)CCCF)c1cccc(C#N)c1
InChIInChI=1S/C18H23FN2O3/c1-24-18(23)10-3-2-4-12-21(17(22)9-6-11-19)16-8-5-7-15(13-16)14-20/h5,7-8,13H,2-4,6,9-12H2,1H3
InChIKeyRQIOAHDKPZDCCA-UHFFFAOYSA-N
XLogP3.37
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
CID 166976957
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
6-amino-N-(3-cyanophenyl)-N-methylhexanamide
CID 62983019
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
N-(3-cyanophenyl)-N-methyl-4-(methylamino)butanamide
CID 62982673
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate?
The IUPAC name of methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate (CID 154683497) is methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate.
What is the SMILES notation for methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate?
The canonical SMILES for methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate is COC(=O)CCCCCN(C(=O)CCCF)c1cccc(C#N)c1.
What is the InChIKey of methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate?
The InChIKey is RQIOAHDKPZDCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-24-18(23)10-3-2-4-12-21(17(22)9-6-11-19)16-8-5-7-15(13-16)14-20/h5,7-8,13H,2-4,6,9-12H2,1H3.
What are the key properties of methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate?
methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate has a molecular weight of 334.39 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate is sourced from PubChem (CID 154683497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).