4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile

C18H18N2O3 — CID 133466179

IUPAC4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccc(OCCNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-13(21)17-8-3-14(12-19)11-18(17)20-9-10-23-16-6-4-15(22-2)5-7-16/h3-8,11,20H,9-10H2,1-2H3
InChIKeyWXRPWXLMZUXBDK-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.26
Rot. Bonds7

About 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile

4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile (PubChem CID 133466179) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
PubChem CID133466179
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccc(OCCNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-13(21)17-8-3-14(12-19)11-18(17)20-9-10-23-16-6-4-15(22-2)5-7-16/h3-8,11,20H,9-10H2,1-2H3
InChIKeyWXRPWXLMZUXBDK-UHFFFAOYSA-N
XLogP3.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
3-[2-(4-cyanophenoxy)ethylamino]-4-methoxybenzamide
CID 56789679
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile (CID 133466179) is 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile is COc1ccc(OCCNc2cc(C#N)ccc2C(C)=O)cc1.
What is the InChIKey of 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile?
The InChIKey is WXRPWXLMZUXBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(21)17-8-3-14(12-19)11-18(17)20-9-10-23-16-6-4-15(22-2)5-7-16/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile?
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile has a molecular weight of 310.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 133466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).