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

C16H19FN4O — CID 86911190

IUPACN,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)N(CCC#N)CCC#N)Cc1cccc(F)c1
InChIInChI=1S/C16H19FN4O/c1-20(12-14-5-2-6-15(17)11-14)13-16(22)21(9-3-7-18)10-4-8-19/h2,5-6,11H,3-4,9-10,12-13H2,1H3
InChIKeyYOMMCWWFPRBYRI-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.91
Rot. Bonds8

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

N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 86911190) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
PubChem CID86911190
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)N(CCC#N)CCC#N)Cc1cccc(F)c1
InChIInChI=1S/C16H19FN4O/c1-20(12-14-5-2-6-15(17)11-14)13-16(22)21(9-3-7-18)10-4-8-19/h2,5-6,11H,3-4,9-10,12-13H2,1H3
InChIKeyYOMMCWWFPRBYRI-UHFFFAOYSA-N
XLogP1.91
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18124279
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696496
2-[(3-fluorophenyl)methyl-methylamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78894496
N-(3-amino-3-sulfanylidenepropyl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 43290526
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-(2-cyanoethyl)-2-[(4-ethylphenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 39973191
N-[(2-fluorophenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 86908480
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650449
N-[1-(4-fluorophenyl)ethyl]-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 86913404
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
CID 115232077
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (CID 86911190) is N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is CN(CC(=O)N(CCC#N)CCC#N)Cc1cccc(F)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is YOMMCWWFPRBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-20(12-14-5-2-6-15(17)11-14)13-16(22)21(9-3-7-18)10-4-8-19/h2,5-6,11H,3-4,9-10,12-13H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 302.35 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 86911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).