3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide

C17H16FN3O — CID 133383931

IUPAC3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
SMILESN#Cc1c(F)cccc1N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C17H16FN3O/c18-15-7-4-8-16(14(15)11-19)21(10-9-17(20)22)12-13-5-2-1-3-6-13/h1-8H,9-10,12H2,(H2,20,22)
InChIKeyYISSEAPUQAYHEJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.58
Rot. Bonds6

About 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide

3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide (PubChem CID 133383931) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
PubChem CID133383931
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
SMILESN#Cc1c(F)cccc1N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C17H16FN3O/c18-15-7-4-8-16(14(15)11-19)21(10-9-17(20)22)12-13-5-2-1-3-6-13/h1-8H,9-10,12H2,(H2,20,22)
InChIKeyYISSEAPUQAYHEJ-UHFFFAOYSA-N
XLogP2.58
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
CID 79513207
3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide
CID 133383951
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-fluoro-6-(3-phenylpropanoyl)benzonitrile
CID 146010437
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
2-(dibenzylamino)benzonitrile
CID 83779732
2-(aminomethyl)-N-benzyl-3-fluoro-N-propylaniline
CID 79517983
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
N'-(2-fluorophenyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 28771458

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide?
The IUPAC name of 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide (CID 133383931) is 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide is N#Cc1c(F)cccc1N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide?
The InChIKey is YISSEAPUQAYHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-15-7-4-8-16(14(15)11-19)21(10-9-17(20)22)12-13-5-2-1-3-6-13/h1-8H,9-10,12H2,(H2,20,22).
What are the key properties of 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide?
3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide has a molecular weight of 297.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide is sourced from PubChem (CID 133383931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).