N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide

C16H21N3O2 — CID 108924026

IUPACN-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(CNC(=O)CC#N)c1
InChIInChI=1S/C16H21N3O2/c1-3-13(4-2)16(21)19-14-7-5-6-12(10-14)11-18-15(20)8-9-17/h5-7,10,13H,3-4,8,11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyMALSXQHWTWVLQK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.59
Rot. Bonds7

About N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide

N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide (PubChem CID 108924026) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
PubChem CID108924026
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(CNC(=O)CC#N)c1
InChIInChI=1S/C16H21N3O2/c1-3-13(4-2)16(21)19-14-7-5-6-12(10-14)11-18-15(20)8-9-17/h5-7,10,13H,3-4,8,11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyMALSXQHWTWVLQK-UHFFFAOYSA-N
XLogP2.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
2-(4-chlorophenoxy)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]propanamide
CID 108923964
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
CID 108924210
2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
2-cyano-N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]acetamide
CID 108924222
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923902

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide (CID 108924026) is N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1cccc(CNC(=O)CC#N)c1.
What is the InChIKey of N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide?
The InChIKey is MALSXQHWTWVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13(4-2)16(21)19-14-7-5-6-12(10-14)11-18-15(20)8-9-17/h5-7,10,13H,3-4,8,11H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide?
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide has a molecular weight of 287.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 108924026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).