(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane

C22H28N2O2 — CID 143198999

IUPAC(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
SMILESCCC.CNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C
InChIInChI=1S/C19H20N2O2.C3H8/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4;1-3-2/h5-7,9-12,21H,1-4H3;3H2,1-2H3/b18-7+;
InChIKeyBMIKLGLCEBWHKS-CWSPIBBISA-N
MW352.48 g/mol
LogP5.43
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane

(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane (PubChem CID 143198999) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
PubChem CID143198999
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
SMILESCCC.CNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C
InChIInChI=1S/C19H20N2O2.C3H8/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4;1-3-2/h5-7,9-12,21H,1-4H3;3H2,1-2H3/b18-7+;
InChIKeyBMIKLGLCEBWHKS-CWSPIBBISA-N
XLogP5.43
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane (CID 143198999) is (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane is CCC.CNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane?
The InChIKey is BMIKLGLCEBWHKS-CWSPIBBISA-N. The full InChI is InChI=1S/C19H20N2O2.C3H8/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4;1-3-2/h5-7,9-12,21H,1-4H3;3H2,1-2H3/b18-7+;.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane?
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane has a molecular weight of 352.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane is sourced from PubChem (CID 143198999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).