3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide

C21H25BrN2O4 — CID 17199567

IUPAC3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C21H25BrN2O4/c1-21(2,3)24-20(26)14-5-8-16(9-6-14)23-19(25)15-7-10-18(17(22)13-15)28-12-11-27-4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyOOFIQBRUSIBRIZ-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.25
Rot. Bonds7

About 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17199567) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17199567
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C21H25BrN2O4/c1-21(2,3)24-20(26)14-5-8-16(9-6-14)23-19(25)15-7-10-18(17(22)13-15)28-12-11-27-4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyOOFIQBRUSIBRIZ-UHFFFAOYSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
3-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 28639507
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 17199563
3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
CID 17357137
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-4-(2-methoxyethoxy)-N-[4-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 17251662
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
N-(4-acetylphenyl)-3-bromo-4-propoxybenzamide
CID 17342671
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17073921

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide (CID 17199567) is 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is OOFIQBRUSIBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-21(2,3)24-20(26)14-5-8-16(9-6-14)23-19(25)15-7-10-18(17(22)13-15)28-12-11-27-4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 449.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17199567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).