2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide

C16H14BrN3O — CID 107789712

IUPAC2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-11-2-5-13(6-3-11)20-16(21)10-19-15-7-4-12(9-18)8-14(15)17/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyVLGYBYJUAWZNSB-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.68
Rot. Bonds4

About 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide

2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide (PubChem CID 107789712) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
PubChem CID107789712
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-11-2-5-13(6-3-11)20-16(21)10-19-15-7-4-12(9-18)8-14(15)17/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyVLGYBYJUAWZNSB-UHFFFAOYSA-N
XLogP3.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-N-phenylacetamide
CID 107789540
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
2-(2-bromo-4-cyanoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 103865855
2-(5-cyano-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 62060345
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
2-(2-bromo-4-cyanoanilino)-N-cycloheptylacetamide
CID 107789569
2-(4-bromo-2-cyanoanilino)-N-(4-bromophenyl)acetamide
CID 78994184
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
2-(5-chloro-2-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 64918984

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide (CID 107789712) is 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CNc2ccc(C#N)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide?
The InChIKey is VLGYBYJUAWZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-11-2-5-13(6-3-11)20-16(21)10-19-15-7-4-12(9-18)8-14(15)17/h2-8,19H,10H2,1H3,(H,20,21).
What are the key properties of 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide?
2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide has a molecular weight of 344.21 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 107789712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).