5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide

C24H31BrN2O3 — CID 17201327

IUPAC5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-6-7-8-15-30-22-14-11-19(25)16-21(22)24(29)27-20-12-9-18(10-13-20)23(28)26-17(3)5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVYAJPCQRSXOMOX-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.19
Rot. Bonds11

About 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide

5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide (PubChem CID 17201327) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
PubChem CID17201327
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-6-7-8-15-30-22-14-11-19(25)16-21(22)24(29)27-20-12-9-18(10-13-20)23(28)26-17(3)5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVYAJPCQRSXOMOX-UHFFFAOYSA-N
XLogP6.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.19
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-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17343411
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
5-bromo-2-(2-methoxyethoxy)-N-[4-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 43887620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide (CID 17201327) is 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NC(C)CC)cc1.
What is the InChIKey of 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide?
The InChIKey is VYAJPCQRSXOMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-4-6-7-8-15-30-22-14-11-19(25)16-21(22)24(29)27-20-12-9-18(10-13-20)23(28)26-17(3)5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide?
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide has a molecular weight of 475.43 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide is sourced from PubChem (CID 17201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).