2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile

C20H20N2O — CID 144718544

IUPAC2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile
SMILESC=C(c1ccccc1C=O)C(C)Nc1ccc(CC)c(C#N)c1
InChIInChI=1S/C20H20N2O/c1-4-16-9-10-19(11-18(16)12-21)22-15(3)14(2)20-8-6-5-7-17(20)13-23/h5-11,13,15,22H,2,4H2,1,3H3
InChIKeyASADAXCXIJLRJJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.45
Rot. Bonds6

About 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile

2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile (PubChem CID 144718544) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile.

Molecular Properties

Compound Name2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile
PubChem CID144718544
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile
SMILESC=C(c1ccccc1C=O)C(C)Nc1ccc(CC)c(C#N)c1
InChIInChI=1S/C20H20N2O/c1-4-16-9-10-19(11-18(16)12-21)22-15(3)14(2)20-8-6-5-7-17(20)13-23/h5-11,13,15,22H,2,4H2,1,3H3
InChIKeyASADAXCXIJLRJJ-UHFFFAOYSA-N
XLogP4.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile?
The IUPAC name of 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile (CID 144718544) is 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile.
What is the SMILES notation for 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile?
The canonical SMILES for 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile is C=C(c1ccccc1C=O)C(C)Nc1ccc(CC)c(C#N)c1.
What is the InChIKey of 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile?
The InChIKey is ASADAXCXIJLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-4-16-9-10-19(11-18(16)12-21)22-15(3)14(2)20-8-6-5-7-17(20)13-23/h5-11,13,15,22H,2,4H2,1,3H3.
What are the key properties of 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile?
2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[3-(2-formylphenyl)but-3-en-2-ylamino]benzonitrile is sourced from PubChem (CID 144718544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).