4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide

C21H25BrN2O4 — CID 17205058

IUPAC4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H25BrN2O4/c1-14-11-17(22)12-15(2)20(14)28-13-19(25)24-18-7-5-16(6-8-18)21(26)23-9-4-10-27-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyQWWOVXRBKMXDCL-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.85
Rot. Bonds9

About 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide

4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 17205058) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
PubChem CID17205058
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H25BrN2O4/c1-14-11-17(22)12-15(2)20(14)28-13-19(25)24-18-7-5-16(6-8-18)21(26)23-9-4-10-27-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyQWWOVXRBKMXDCL-UHFFFAOYSA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.85
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

4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 17205057
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
N-(3-methoxypropyl)-4-[[2-(3-methoxypropylamino)acetyl]amino]benzamide
CID 54828874
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19175449
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
3-bromo-N-[4-(3-methoxypropylcarbamoyl)phenyl]benzamide
CID 54790791
2-(4-bromo-2,6-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 19175722
4-[[2-(4-bromophenoxy)acetyl]amino]-N-butylbenzamide
CID 17195175
4-[[2-(2,4-dimethylanilino)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54811419

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide (CID 17205058) is 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The InChIKey is QWWOVXRBKMXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-14-11-17(22)12-15(2)20(14)28-13-19(25)24-18-7-5-16(6-8-18)21(26)23-9-4-10-27-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide?
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 449.35 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17205058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).