3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide

C21H18BrN3O — CID 7927272

IUPAC3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H18BrN3O/c1-14-6-9-18(10-7-14)24-25-20-12-15(2)8-11-19(20)23-21(26)16-4-3-5-17(22)13-16/h3-13H,1-2H3,(H,23,26)/b25-24+
InChIKeyXKHKLHUNZYMHBW-OCOZRVBESA-N
MW408.30 g/mol
LogP6.73
Rot. Bonds4

About 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide

3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide (PubChem CID 7927272) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
PubChem CID7927272
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H18BrN3O/c1-14-6-9-18(10-7-14)24-25-20-12-15(2)8-11-19(20)23-21(26)16-4-3-5-17(22)13-16/h3-13H,1-2H3,(H,23,26)/b25-24+
InChIKeyXKHKLHUNZYMHBW-OCOZRVBESA-N
XLogP6.73
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
CID 7927265
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
CID 2852723
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4586964
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
3-bromo-N-(3-hydroxy-2-methylphenyl)benzamide
CID 64793442
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzamide
CID 104814581
3-amino-N-(2-bromo-5-methylphenyl)benzamide
CID 82761550
3-methyl-N-[3-[(3-methylbenzoyl)amino]-4-phenyldiazenylphenyl]benzamide
CID 4250070
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4030037
3-bromo-N-[2-(2,4-dimethylanilino)-2-oxoethyl]benzamide
CID 26538678
ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
CID 5134886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide (CID 7927272) is 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide is Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide?
The InChIKey is XKHKLHUNZYMHBW-OCOZRVBESA-N. The full InChI is InChI=1S/C21H18BrN3O/c1-14-6-9-18(10-7-14)24-25-20-12-15(2)8-11-19(20)23-21(26)16-4-3-5-17(22)13-16/h3-13H,1-2H3,(H,23,26)/b25-24+.
What are the key properties of 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide?
3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide has a molecular weight of 408.30 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide is sourced from PubChem (CID 7927272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).