N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide

C17H16FN3O2 — CID 47037739

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H16FN3O2/c1-23-13-7-5-12(6-8-13)17(22)21-10-9-20-16-4-2-3-15(18)14(16)11-19/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyWEGFVIFNOAJTAR-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide (PubChem CID 47037739) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
PubChem CID47037739
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H16FN3O2/c1-23-13-7-5-12(6-8-13)17(22)21-10-9-20-16-4-2-3-15(18)14(16)11-19/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyWEGFVIFNOAJTAR-UHFFFAOYSA-N
XLogP2.55
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide
CID 56549005
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55844616
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
CID 55750867
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55843470
N-[2-[(3-cyanopyrazin-2-yl)amino]ethyl]-4-methoxybenzamide
CID 133283671
7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 47037719
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide (CID 47037739) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNc2cccc(F)c2C#N)cc1.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide?
The InChIKey is WEGFVIFNOAJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-23-13-7-5-12(6-8-13)17(22)21-10-9-20-16-4-2-3-15(18)14(16)11-19/h2-8,20H,9-10H2,1H3,(H,21,22).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide has a molecular weight of 313.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 47037739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).