5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide

C21H26BrNO3 — CID 17094854

IUPAC5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
SMILESCCCCCCOc1cccc(NC(=O)c2cc(Br)ccc2OCC)c1
InChIInChI=1S/C21H26BrNO3/c1-3-5-6-7-13-26-18-10-8-9-17(15-18)23-21(24)19-14-16(22)11-12-20(19)25-4-2/h8-12,14-15H,3-7,13H2,1-2H3,(H,23,24)
InChIKeyRDVKUJVJHOZJHI-UHFFFAOYSA-N
MW420.35 g/mol
LogP6.06
Rot. Bonds10

About 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide

5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide (PubChem CID 17094854) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
PubChem CID17094854
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
SMILESCCCCCCOc1cccc(NC(=O)c2cc(Br)ccc2OCC)c1
InChIInChI=1S/C21H26BrNO3/c1-3-5-6-7-13-26-18-10-8-9-17(15-18)23-21(24)19-14-16(22)11-12-20(19)25-4-2/h8-12,14-15H,3-7,13H2,1-2H3,(H,23,24)
InChIKeyRDVKUJVJHOZJHI-UHFFFAOYSA-N
XLogP6.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 56.06
H-Bond Donors ≤ 51
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-hexoxybenzamide
CID 17189846
2-[3-[(5-bromo-2-ethoxybenzoyl)amino]phenoxy]acetate
CID 9323999
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17096800
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
N-(3-acetamidophenyl)-5-bromo-2-butoxybenzamide
CID 17189847
2-anilino-N-(3-hexoxyphenyl)benzamide
CID 54784866
N-(3-benzamidophenyl)-5-bromo-2-ethoxybenzamide
CID 17234910
2-fluoro-N-(3-hexoxyphenyl)benzamide
CID 17094825
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide (CID 17094854) is 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide is CCCCCCOc1cccc(NC(=O)c2cc(Br)ccc2OCC)c1.
What is the InChIKey of 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide?
The InChIKey is RDVKUJVJHOZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-3-5-6-7-13-26-18-10-8-9-17(15-18)23-21(24)19-14-16(22)11-12-20(19)25-4-2/h8-12,14-15H,3-7,13H2,1-2H3,(H,23,24).
What are the key properties of 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide?
5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide has a molecular weight of 420.35 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide is sourced from PubChem (CID 17094854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).