2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile

C15H14N4O2 — CID 168545462

IUPAC2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
SMILESCCOc1cc(C#N)c(NC=C(C#N)C#N)cc1OCC
InChIInChI=1S/C15H14N4O2/c1-3-20-14-5-12(9-18)13(6-15(14)21-4-2)19-10-11(7-16)8-17/h5-6,10,19H,3-4H2,1-2H3
InChIKeyUYEZKMQCLIJFQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.70
Rot. Bonds6

About 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile

2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile (PubChem CID 168545462) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
PubChem CID168545462
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
SMILESCCOc1cc(C#N)c(NC=C(C#N)C#N)cc1OCC
InChIInChI=1S/C15H14N4O2/c1-3-20-14-5-12(9-18)13(6-15(14)21-4-2)19-10-11(7-16)8-17/h5-6,10,19H,3-4H2,1-2H3
InChIKeyUYEZKMQCLIJFQE-UHFFFAOYSA-N
XLogP2.70
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
CID 168542186
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
N-(2-cyano-4,5-diethoxyphenyl)-2,2-diphenylacetamide
CID 1267242
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
CID 168545114
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168543867
N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
CID 1263266

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile (CID 168545462) is 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile is CCOc1cc(C#N)c(NC=C(C#N)C#N)cc1OCC.
What is the InChIKey of 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile?
The InChIKey is UYEZKMQCLIJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-3-20-14-5-12(9-18)13(6-15(14)21-4-2)19-10-11(7-16)8-17/h5-6,10,19H,3-4H2,1-2H3.
What are the key properties of 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile?
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile has a molecular weight of 282.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).