N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide

C16H22FN3O — CID 36797986

IUPACN-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-5-20(11-15(21)19-16(2,3)4)10-13-7-6-12(9-18)8-14(13)17/h6-8H,5,10-11H2,1-4H3,(H,19,21)
InChIKeyCFAAOSZMDGHNCK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.43
Rot. Bonds5

About N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide

N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide (PubChem CID 36797986) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
PubChem CID36797986
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-5-20(11-15(21)19-16(2,3)4)10-13-7-6-12(9-18)8-14(13)17/h6-8H,5,10-11H2,1-4H3,(H,19,21)
InChIKeyCFAAOSZMDGHNCK-UHFFFAOYSA-N
XLogP2.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyanophenyl)acetamide
CID 8796170
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
N-tert-butyl-2-[[N-[(4-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767817
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
CID 175859507

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide (CID 36797986) is N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide is CCN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F.
What is the InChIKey of N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide?
The InChIKey is CFAAOSZMDGHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-5-20(11-15(21)19-16(2,3)4)10-13-7-6-12(9-18)8-14(13)17/h6-8H,5,10-11H2,1-4H3,(H,19,21).
What are the key properties of N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide?
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide has a molecular weight of 291.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide is sourced from PubChem (CID 36797986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).