N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

C16H22FN3O — CID 78621363

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-12(2)16(3,11-18)19-15(21)10-20(4)9-13-6-5-7-14(17)8-13/h5-8,12H,9-10H2,1-4H3,(H,19,21)
InChIKeyUJJOFVSVTQREFK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.31
Rot. Bonds6

About N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 78621363) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
PubChem CID78621363
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-12(2)16(3,11-18)19-15(21)10-20(4)9-13-6-5-7-14(17)8-13/h5-8,12H,9-10H2,1-4H3,(H,19,21)
InChIKeyUJJOFVSVTQREFK-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 39963780
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 78790067
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 86976781
N-(2-cyano-3-methylbutan-2-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 47109711
N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18124279
N-tert-butyl-2-[[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 8767568
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
2-[benzyl(cyclopropyl)amino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51728153
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate
CID 62011918
N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86911190

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (CID 78621363) is N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is CC(C)C(C)(C#N)NC(=O)CN(C)Cc1cccc(F)c1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is UJJOFVSVTQREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-12(2)16(3,11-18)19-15(21)10-20(4)9-13-6-5-7-14(17)8-13/h5-8,12H,9-10H2,1-4H3,(H,19,21).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 291.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 78621363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).