methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate

C19H23FN2O3 — CID 166976957

IUPACmethyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
SMILESC=C(CCF)C(=O)N(CCCCCC(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C19H23FN2O3/c1-15(10-11-20)19(24)22(12-5-3-4-9-18(23)25-2)17-8-6-7-16(13-17)14-21/h6-8,13H,1,3-5,9-12H2,2H3
InChIKeyALFNEAZCRPNSFD-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.54
Rot. Bonds10

About methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate

methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate (PubChem CID 166976957) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
PubChem CID166976957
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Namemethyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
SMILESC=C(CCF)C(=O)N(CCCCCC(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C19H23FN2O3/c1-15(10-11-20)19(24)22(12-5-3-4-9-18(23)25-2)17-8-6-7-16(13-17)14-21/h6-8,13H,1,3-5,9-12H2,2H3
InChIKeyALFNEAZCRPNSFD-UHFFFAOYSA-N
XLogP3.54
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
CID 154683497
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
CID 154683890
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
6-amino-N-(3-cyanophenyl)-N-methylhexanamide
CID 62983019
N-(2-bromoprop-2-enyl)-N-(3-cyanophenyl)acetamide
CID 121012223
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate?
The IUPAC name of methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate (CID 166976957) is methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate.
What is the SMILES notation for methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate?
The canonical SMILES for methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate is C=C(CCF)C(=O)N(CCCCCC(=O)OC)c1cccc(C#N)c1.
What is the InChIKey of methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate?
The InChIKey is ALFNEAZCRPNSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-15(10-11-20)19(24)22(12-5-3-4-9-18(23)25-2)17-8-6-7-16(13-17)14-21/h6-8,13H,1,3-5,9-12H2,2H3.
What are the key properties of methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate?
methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate has a molecular weight of 346.40 g/mol, XLogP of 3.54, 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-fluoro-2-methylidenebutanoyl)anilino)hexanoate is sourced from PubChem (CID 166976957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).