5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide

C23H30BrNO3 — CID 17350069

IUPAC5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
SMILESCCCCCCOc1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1
InChIInChI=1S/C23H30BrNO3/c1-3-5-7-8-16-27-20-12-10-19(11-13-20)25-23(26)21-17-18(24)9-14-22(21)28-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,25,26)
InChIKeyVHNGIDZQLBXJQW-UHFFFAOYSA-N
MW448.40 g/mol
LogP6.84
Rot. Bonds12

About 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide

5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide (PubChem CID 17350069) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
PubChem CID17350069
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Name5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
SMILESCCCCCCOc1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1
InChIInChI=1S/C23H30BrNO3/c1-3-5-7-8-16-27-20-12-10-19(11-13-20)25-23(26)21-17-18(24)9-14-22(21)28-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,25,26)
InChIKeyVHNGIDZQLBXJQW-UHFFFAOYSA-N
XLogP6.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.84
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

5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
CID 17094854
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide (CID 17350069) is 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide is CCCCCCOc1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide?
The InChIKey is VHNGIDZQLBXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-3-5-7-8-16-27-20-12-10-19(11-13-20)25-23(26)21-17-18(24)9-14-22(21)28-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,25,26).
What are the key properties of 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide?
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide has a molecular weight of 448.40 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide is sourced from PubChem (CID 17350069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).