4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile

C22H24N2O4 — CID 121451899

IUPAC4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(Nc2ccc(OCCOC3CCOCC3)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-16(25)17-2-3-18(15-23)22(14-17)24-19-4-6-20(7-5-19)27-12-13-28-21-8-10-26-11-9-21/h2-7,14,21,24H,8-13H2,1H3
InChIKeyIYLMUOYXCWBGIN-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.08
Rot. Bonds8

About 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile

4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile (PubChem CID 121451899) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile
PubChem CID121451899
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(Nc2ccc(OCCOC3CCOCC3)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-16(25)17-2-3-18(15-23)22(14-17)24-19-4-6-20(7-5-19)27-12-13-28-21-8-10-26-11-9-21/h2-7,14,21,24H,8-13H2,1H3
InChIKeyIYLMUOYXCWBGIN-UHFFFAOYSA-N
XLogP4.08
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
CID 99814053
N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide
CID 46940979
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
N-(3-cyanophenyl)-2-(oxan-4-yloxy)acetamide
CID 61287978
2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide
CID 146465907

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile (CID 121451899) is 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile is CC(=O)c1ccc(C#N)c(Nc2ccc(OCCOC3CCOCC3)cc2)c1.
What is the InChIKey of 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile?
The InChIKey is IYLMUOYXCWBGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(25)17-2-3-18(15-23)22(14-17)24-19-4-6-20(7-5-19)27-12-13-28-21-8-10-26-11-9-21/h2-7,14,21,24H,8-13H2,1H3.
What are the key properties of 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile?
4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile has a molecular weight of 380.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile is sourced from PubChem (CID 121451899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).