5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide

C22H27BrN2O3 — CID 28639499

IUPAC5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H27BrN2O3/c1-5-6-12-28-19-11-10-16(23)14-18(19)21(27)24-17-9-7-8-15(13-17)20(26)25-22(2,3)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyUTLRUZQUDXKRFA-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.41
Rot. Bonds7

About 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide

5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide (PubChem CID 28639499) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
PubChem CID28639499
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H27BrN2O3/c1-5-6-12-28-19-11-10-16(23)14-18(19)21(27)24-17-9-7-8-15(13-17)20(26)25-22(2,3)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyUTLRUZQUDXKRFA-UHFFFAOYSA-N
XLogP5.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.41
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-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
N-(3-acetamidophenyl)-5-bromo-2-butoxybenzamide
CID 17189847
5-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 28639516
5-bromo-N-[3-[(3-methylphenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26164769
5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161701
5-bromo-2-butoxy-N-[3-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17227864
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26159081
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 1026563
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide (CID 28639499) is 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide?
The InChIKey is UTLRUZQUDXKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-5-6-12-28-19-11-10-16(23)14-18(19)21(27)24-17-9-7-8-15(13-17)20(26)25-22(2,3)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide?
5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide has a molecular weight of 447.37 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 28639499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).