5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide

C24H31BrN2O3 — CID 46760470

IUPAC5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-5-6-7-16-30-22-14-11-19(25)17-21(22)24(29)26-20-12-8-18(9-13-20)10-15-23(28)27(2)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3,(H,26,29)
InChIKeyGGSJRBDXNVVWER-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.68
Rot. Bonds11

About 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide

5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide (PubChem CID 46760470) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide
PubChem CID46760470
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-5-6-7-16-30-22-14-11-19(25)17-21(22)24(29)26-20-12-8-18(9-13-20)10-15-23(28)27(2)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3,(H,26,29)
InChIKeyGGSJRBDXNVVWER-UHFFFAOYSA-N
XLogP5.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.68
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-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17343328
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17343411
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide (CID 46760470) is 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(CCC(=O)N(C)C)cc1.
What is the InChIKey of 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide?
The InChIKey is GGSJRBDXNVVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-4-5-6-7-16-30-22-14-11-19(25)17-21(22)24(29)26-20-12-8-18(9-13-20)10-15-23(28)27(2)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3,(H,26,29).
What are the key properties of 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide?
5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide has a molecular weight of 475.43 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide is sourced from PubChem (CID 46760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).