2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide

C20H14BrN3O — CID 112989936

IUPAC2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
SMILESN#Cc1cccc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C20H14BrN3O/c21-19-7-2-1-6-18(19)20(25)24-16-10-8-15(9-11-16)23-17-5-3-4-14(12-17)13-22/h1-12,23H,(H,24,25)
InChIKeyWCGHQUVSELBTLS-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.32
Rot. Bonds4

About 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide

2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide (PubChem CID 112989936) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
PubChem CID112989936
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
SMILESN#Cc1cccc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C20H14BrN3O/c21-19-7-2-1-6-18(19)20(25)24-16-10-8-15(9-11-16)23-17-5-3-4-14(12-17)13-22/h1-12,23H,(H,24,25)
InChIKeyWCGHQUVSELBTLS-UHFFFAOYSA-N
XLogP5.32
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(3-cyanophenyl)benzamide
CID 114369410
2-bromo-N-[5-(4-cyanoanilino)-2-pyridinyl]benzamide
CID 113037262
N-(3-cyanophenyl)-2-hydrazinylbenzamide
CID 62248854
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825
N-[4-(4-cyanoanilino)phenyl]-2-fluorobenzamide
CID 112990032
N-(2-bromophenyl)-6-(3-cyanoanilino)pyridazine-3-carboxamide
CID 109130131
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832
4-(4-cyanoanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109222713
6-(3-cyanoanilino)-N-(4-cyanophenyl)pyridazine-3-carboxamide
CID 109130370
1-[5-(3-cyanoanilino)-2-pyridinyl]-3-phenylurea
CID 113037197
N-(2-bromophenyl)-6-(3-cyanoanilino)pyridine-3-carboxamide
CID 109164780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide (CID 112989936) is 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide is N#Cc1cccc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)c1.
What is the InChIKey of 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide?
The InChIKey is WCGHQUVSELBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O/c21-19-7-2-1-6-18(19)20(25)24-16-10-8-15(9-11-16)23-17-5-3-4-14(12-17)13-22/h1-12,23H,(H,24,25).
What are the key properties of 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide?
2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide has a molecular weight of 392.26 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide is sourced from PubChem (CID 112989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).