N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide

C21H25BrN2O3 — CID 17189846

IUPACN-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H25BrN2O3/c1-3-4-5-6-12-27-20-11-10-16(22)13-19(20)21(26)24-18-9-7-8-17(14-18)23-15(2)25/h7-11,13-14H,3-6,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYMQPWZBLOMGGPT-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.62
Rot. Bonds9

About N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide

N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide (PubChem CID 17189846) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
PubChem CID17189846
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC NameN-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H25BrN2O3/c1-3-4-5-6-12-27-20-11-10-16(22)13-19(20)21(26)24-18-9-7-8-17(14-18)23-15(2)25/h7-11,13-14H,3-6,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYMQPWZBLOMGGPT-UHFFFAOYSA-N
XLogP5.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-5-bromo-2-butoxybenzamide
CID 17189847
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
CID 17094854
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
N-(3-acetamidophenyl)-2-butoxybenzamide
CID 17189815
5-bromo-N-(3-fluorophenyl)-2-propoxybenzamide
CID 54788444
5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
CID 28639499
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
N-(4-acetamidophenyl)-5-bromo-2-(2-methoxyethoxy)benzamide
CID 17357157
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide?
The IUPAC name of N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide (CID 17189846) is N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide.
What is the SMILES notation for N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide?
The canonical SMILES for N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide?
The InChIKey is YMQPWZBLOMGGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-3-4-5-6-12-27-20-11-10-16(22)13-19(20)21(26)24-18-9-7-8-17(14-18)23-15(2)25/h7-11,13-14H,3-6,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide?
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide has a molecular weight of 433.35 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide is sourced from PubChem (CID 17189846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).