2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile

C15H14N4O3 — CID 168609955

IUPAC2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(NC(C#N)=C(C#N)C#N)c(C(OC)OC)c1
InChIInChI=1S/C15H14N4O3/c1-20-11-4-5-13(12(6-11)15(21-2)22-3)19-14(9-18)10(7-16)8-17/h4-6,15,19H,1-3H3
InChIKeyXDFKNTGVBAYCGP-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile

2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609955) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609955
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(NC(C#N)=C(C#N)C#N)c(C(OC)OC)c1
InChIInChI=1S/C15H14N4O3/c1-20-11-4-5-13(12(6-11)15(21-2)22-3)19-14(9-18)10(7-16)8-17/h4-6,15,19H,1-3H3
InChIKeyXDFKNTGVBAYCGP-UHFFFAOYSA-N
XLogP2.22
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787
2-cyano-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
CID 55129910
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
2-[(2-iodo-4-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337862
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile (CID 168609955) is 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile is COc1ccc(NC(C#N)=C(C#N)C#N)c(C(OC)OC)c1.
What is the InChIKey of 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is XDFKNTGVBAYCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-20-11-4-5-13(12(6-11)15(21-2)22-3)19-14(9-18)10(7-16)8-17/h4-6,15,19H,1-3H3.
What are the key properties of 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile?
2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 298.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).