N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide

C20H19FN2O2 — CID 46374526

IUPACN-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESN#CCCN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c21-18-9-7-17(8-10-18)19(24)11-12-20(25)23(14-4-13-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12,14-15H2
InChIKeyZPMLXFINUIOJCV-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.73
Rot. Bonds8

About N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide

N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 46374526) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID46374526
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC NameN-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESN#CCCN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c21-18-9-7-17(8-10-18)19(24)11-12-20(25)23(14-4-13-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12,14-15H2
InChIKeyZPMLXFINUIOJCV-UHFFFAOYSA-N
XLogP3.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-benzyl-4-oxo-4-phenylbutanamide
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4-fluoro-N-(2-oxo-2-phenylethyl)benzamide
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(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
4-benzoyl-N,N-diethylbenzamide
CID 755990
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718
2-fluoro-N-phenacylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide (CID 46374526) is N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide is N#CCCN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is ZPMLXFINUIOJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c21-18-9-7-17(8-10-18)19(24)11-12-20(25)23(14-4-13-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12,14-15H2.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide?
N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 338.38 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 46374526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).