N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

C13H16FN3O — CID 18124279

IUPACN-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)NCCC#N)Cc1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c1-17(10-13(18)16-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,7,9-10H2,1H3,(H,16,18)
InChIKeyHAFONFQBLOLNSD-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.29
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 18124279) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
PubChem CID18124279
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)NCCC#N)Cc1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c1-17(10-13(18)16-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,7,9-10H2,1H3,(H,16,18)
InChIKeyHAFONFQBLOLNSD-UHFFFAOYSA-N
XLogP1.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86911190
N-(2-cyanoethyl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18124298
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 86976781
N-(2-cyanoethyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 18124296
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 62982745
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 78621363
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-(2,3-dichlorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 2574151
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650449
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-cyano-N-[3-[[2-(3-fluorophenyl)acetyl]amino]propyl]acetamide
CID 108924377

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (CID 18124279) is N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is CN(CC(=O)NCCC#N)Cc1cccc(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is HAFONFQBLOLNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-17(10-13(18)16-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,7,9-10H2,1H3,(H,16,18).
What are the key properties of N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 249.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 18124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).