2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide

C16H17N3O3 — CID 2688413

IUPAC2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N(C)C
InChIInChI=1S/C16H17N3O3/c1-4-21-15-8-12(7-13(9-17)10-18)5-6-14(15)22-11-16(20)19(2)3/h5-8H,4,11H2,1-3H3
InChIKeyLGCMOCZNENRNFC-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.98
Rot. Bonds6

About 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide

2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 2688413) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID2688413
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N(C)C
InChIInChI=1S/C16H17N3O3/c1-4-21-15-8-12(7-13(9-17)10-18)5-6-14(15)22-11-16(20)19(2)3/h5-8H,4,11H2,1-3H3
InChIKeyLGCMOCZNENRNFC-UHFFFAOYSA-N
XLogP1.98
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
CID 7970465
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
CID 23798572
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 6893253

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide (CID 2688413) is 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is LGCMOCZNENRNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-4-21-15-8-12(7-13(9-17)10-18)5-6-14(15)22-11-16(20)19(2)3/h5-8H,4,11H2,1-3H3.
What are the key properties of 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 299.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 2688413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).