3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile

C21H17N3O2 — CID 144835649

IUPAC3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile
SMILESCC(=O)c1ccc(C)nc1Oc1ccc(Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H17N3O2/c1-14-6-11-20(15(2)25)21(23-14)26-19-9-7-17(8-10-19)24-18-5-3-4-16(12-18)13-22/h3-12,24H,1-2H3
InChIKeyJCECETIPQSQSQO-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.00
Rot. Bonds5

About 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile

3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile (PubChem CID 144835649) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile
PubChem CID144835649
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile
SMILESCC(=O)c1ccc(C)nc1Oc1ccc(Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H17N3O2/c1-14-6-11-20(15(2)25)21(23-14)26-19-9-7-17(8-10-19)24-18-5-3-4-16(12-18)13-22/h3-12,24H,1-2H3
InChIKeyJCECETIPQSQSQO-UHFFFAOYSA-N
XLogP5.00
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyanophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47300067
3-(3-cyanoanilino)-6-methylpyridine-2-carboxylic acid
CID 69235478
2-(3-cyanoanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337603
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321
2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
CID 112989936
N-(3-acetamidophenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245862
N-(3-acetylphenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245786
5-(3-acetamidoanilino)-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 109245875
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
6-(4-acetylanilino)-N-(3-cyanophenyl)pyridazine-3-carboxamide
CID 109129841
(2S)-2-(4-acetamidophenoxy)-N-(3-cyanophenyl)propanamide
CID 7642457

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile?
The IUPAC name of 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile (CID 144835649) is 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile.
What is the SMILES notation for 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile?
The canonical SMILES for 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile is CC(=O)c1ccc(C)nc1Oc1ccc(Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile?
The InChIKey is JCECETIPQSQSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-6-11-20(15(2)25)21(23-14)26-19-9-7-17(8-10-19)24-18-5-3-4-16(12-18)13-22/h3-12,24H,1-2H3.
What are the key properties of 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile?
3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile is sourced from PubChem (CID 144835649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).