3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile

C16H14N2O — CID 82119294

IUPAC3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
SMILESCc1ccc(C(=O)CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H14N2O/c1-12-5-7-14(8-6-12)16(19)11-18-15-4-2-3-13(9-15)10-17/h2-9,18H,11H2,1H3
InChIKeyAPKODJWVWXDDJY-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.16
Rot. Bonds4

About 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile

3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile (PubChem CID 82119294) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
PubChem CID82119294
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
SMILESCc1ccc(C(=O)CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H14N2O/c1-12-5-7-14(8-6-12)16(19)11-18-15-4-2-3-13(9-15)10-17/h2-9,18H,11H2,1H3
InChIKeyAPKODJWVWXDDJY-UHFFFAOYSA-N
XLogP3.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyanoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26438618
2-(3-cyanoanilino)-N-(3,5-dimethylphenyl)acetamide
CID 26438593
N-(3-cyanophenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121265
2-(3,4-dimethylanilino)-1-(4-methylphenyl)ethanone
CID 82119902
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
2-(3-cyanoanilino)-N-(4-iodophenyl)acetamide
CID 9101293
N-(2-chloro-4,6-dimethylphenyl)-2-(3-cyanoanilino)acetamide
CID 109008815
2-(4-methylanilino)-1-phenylethanone
CID 4230722
2-(3-cyanoanilino)-N-(dicyclopropylmethyl)acetamide
CID 29458027
2-(3-cyanoanilino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 9101406
N-(3-cyanophenyl)-2-(3-fluoro-4-methylanilino)acetamide
CID 9100025
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile (CID 82119294) is 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile is Cc1ccc(C(=O)CNc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is APKODJWVWXDDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-12-5-7-14(8-6-12)16(19)11-18-15-4-2-3-13(9-15)10-17/h2-9,18H,11H2,1H3.
What are the key properties of 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile?
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 82119294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).