2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C18H20N4O — CID 168607939

IUPAC2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1c(C(C)C)cc(NC(C#N)=C(C#N)C#N)cc1C(C)C
InChIInChI=1S/C18H20N4O/c1-11(2)15-6-14(7-16(12(3)4)18(15)23-5)22-17(10-21)13(8-19)9-20/h6-7,11-12,22H,1-5H3
InChIKeyWQYAOZOQDFJEGS-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.18
Rot. Bonds5

About 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607939) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607939
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1c(C(C)C)cc(NC(C#N)=C(C#N)C#N)cc1C(C)C
InChIInChI=1S/C18H20N4O/c1-11(2)15-6-14(7-16(12(3)4)18(15)23-5)22-17(10-21)13(8-19)9-20/h6-7,11-12,22H,1-5H3
InChIKeyWQYAOZOQDFJEGS-UHFFFAOYSA-N
XLogP4.18
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607939) is 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile is COc1c(C(C)C)cc(NC(C#N)=C(C#N)C#N)cc1C(C)C.
What is the InChIKey of 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WQYAOZOQDFJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11(2)15-6-14(7-16(12(3)4)18(15)23-5)22-17(10-21)13(8-19)9-20/h6-7,11-12,22H,1-5H3.
What are the key properties of 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 308.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).