3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide

C22H27BrN2O3 — CID 17199544

IUPAC3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-5-6-13-28-19-12-9-16(14-18(19)23)20(26)24-17-10-7-15(8-11-17)21(27)25-22(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHWRBASFJETYHFG-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.41
Rot. Bonds7

About 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide

3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide (PubChem CID 17199544) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
PubChem CID17199544
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-5-6-13-28-19-12-9-16(14-18(19)23)20(26)24-17-10-7-15(8-11-17)21(27)25-22(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHWRBASFJETYHFG-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

3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 17199563
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 28639507
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
N-(4-acetylphenyl)-3-bromo-4-propoxybenzamide
CID 17342671
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
CID 4955807
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide (CID 17199544) is 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide?
The InChIKey is HWRBASFJETYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-5-6-13-28-19-12-9-16(14-18(19)23)20(26)24-17-10-7-15(8-11-17)21(27)25-22(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide?
3-bromo-4-butoxy-N-[4-(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 3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17199544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).