5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide

C19H21BrN2O4 — CID 17343379

IUPAC5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-3-4-5-12-26-18-11-6-14(20)13-17(18)19(23)21-15-7-9-16(10-8-15)22(24)25/h6-11,13H,2-5,12H2,1H3,(H,21,23)
InChIKeyVTWCLGOGGYUIHS-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.57
Rot. Bonds9

About 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide

5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide (PubChem CID 17343379) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
PubChem CID17343379
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-3-4-5-12-26-18-11-6-14(20)13-17(18)19(23)21-15-7-9-16(10-8-15)22(24)25/h6-11,13H,2-5,12H2,1H3,(H,21,23)
InChIKeyVTWCLGOGGYUIHS-UHFFFAOYSA-N
XLogP5.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17343411
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide
CID 46760470
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-N-(4-iodophenyl)-2-propoxybenzamide
CID 17351391

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide (CID 17343379) is 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide?
The InChIKey is VTWCLGOGGYUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-2-3-4-5-12-26-18-11-6-14(20)13-17(18)19(23)21-15-7-9-16(10-8-15)22(24)25/h6-11,13H,2-5,12H2,1H3,(H,21,23).
What are the key properties of 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide?
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide has a molecular weight of 421.29 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 17343379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).