2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile

C20H22N2O3 — CID 122182376

IUPAC2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile
SMILESC=C(c1ccc(N(C)C)c(C#N)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3/c1-13(14-7-8-17(22(2)3)16(9-14)12-21)15-10-18(23-4)20(25-6)19(11-15)24-5/h7-11H,1H2,2-6H3
InChIKeyPUVBZZJOAICFJA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.71
Rot. Bonds6

About 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile

2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile (PubChem CID 122182376) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile
PubChem CID122182376
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile
SMILESC=C(c1ccc(N(C)C)c(C#N)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3/c1-13(14-7-8-17(22(2)3)16(9-14)12-21)15-10-18(23-4)20(25-6)19(11-15)24-5/h7-11H,1H2,2-6H3
InChIKeyPUVBZZJOAICFJA-UHFFFAOYSA-N
XLogP3.71
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile (CID 122182376) is 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile is C=C(c1ccc(N(C)C)c(C#N)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile?
The InChIKey is PUVBZZJOAICFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(14-7-8-17(22(2)3)16(9-14)12-21)15-10-18(23-4)20(25-6)19(11-15)24-5/h7-11H,1H2,2-6H3.
What are the key properties of 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile?
2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 122182376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).