5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide

C21H25BrN2O3 — CID 28642686

IUPAC5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H25BrN2O3/c1-3-4-5-6-13-27-19-12-9-16(22)14-18(19)21(26)24-17-10-7-15(8-11-17)20(25)23-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBLPMLWJUENQEOI-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.02
Rot. Bonds9

About 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide

5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide (PubChem CID 28642686) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
PubChem CID28642686
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H25BrN2O3/c1-3-4-5-6-13-27-19-12-9-16(22)14-18(19)21(26)24-17-10-7-15(8-11-17)20(25)23-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBLPMLWJUENQEOI-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
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

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-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17343411
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide (CID 28642686) is 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC)cc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide?
The InChIKey is BLPMLWJUENQEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-3-4-5-6-13-27-19-12-9-16(22)14-18(19)21(26)24-17-10-7-15(8-11-17)20(25)23-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide?
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide has a molecular weight of 433.35 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 28642686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).