(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide

C17H21N3O2 — CID 108924210

IUPAC(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)Nc1cccc(CNC(=O)CC#N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)9-7-16(22)20-14-6-4-5-13(11-14)12-19-15(21)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,19,21)(H,20,22)/b9-7+
InChIKeyXWUFMYWMWVNGCY-VQHVLOKHSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds5

About (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide

(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide (PubChem CID 108924210) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
PubChem CID108924210
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)Nc1cccc(CNC(=O)CC#N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)9-7-16(22)20-14-6-4-5-13(11-14)12-19-15(21)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,19,21)(H,20,22)/b9-7+
InChIKeyXWUFMYWMWVNGCY-VQHVLOKHSA-N
XLogP2.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]acetamide
CID 108924222
2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide
CID 108924220
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
(E)-N-[2-[(2-cyanoacetyl)amino]phenyl]-4,4-dimethylpent-2-enamide
CID 108923032
2-cyano-N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924167
2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164
(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 108923814

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide?
The IUPAC name of (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide (CID 108924210) is (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide.
What is the SMILES notation for (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide?
The canonical SMILES for (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide is CC(C)(C)/C=C/C(=O)Nc1cccc(CNC(=O)CC#N)c1.
What is the InChIKey of (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide?
The InChIKey is XWUFMYWMWVNGCY-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)9-7-16(22)20-14-6-4-5-13(11-14)12-19-15(21)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,19,21)(H,20,22)/b9-7+.
What are the key properties of (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide?
(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide has a molecular weight of 299.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 108924210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).