N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide

C25H25BrN2O3 — CID 43887141

IUPACN-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide
SMILESCc1cc(Br)cc(C)c1OC(C)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25BrN2O3/c1-16-12-21(26)13-17(2)23(16)31-18(3)24(29)28-22-11-7-10-20(14-22)25(30)27-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyZOJKWHLCUAZPSV-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.40
Rot. Bonds7

About N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide

N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide (PubChem CID 43887141) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide
PubChem CID43887141
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC NameN-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide
SMILESCc1cc(Br)cc(C)c1OC(C)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25BrN2O3/c1-16-12-21(26)13-17(2)23(16)31-18(3)24(29)28-22-11-7-10-20(14-22)25(30)27-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyZOJKWHLCUAZPSV-UHFFFAOYSA-N
XLogP5.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-methylbenzamide
CID 17233132
N-benzyl-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43887128
2-(4-bromo-2,6-dimethylphenoxy)-N-[3-[(2-phenoxyacetyl)amino]phenyl]propanamide
CID 17231402
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethylbenzamide
CID 17234385
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4961087
2-(4-bromo-2,6-dimethylphenoxy)-N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]propanamide
CID 43912153
N-benzyl-3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]benzamide
CID 28638819
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
N-[4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]phenyl]-2-methylbenzamide
CID 17251645
N-(2-methylpropyl)-3-[[(2R)-2-phenoxypropanoyl]amino]benzamide
CID 976970

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide?
The IUPAC name of N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide (CID 43887141) is N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide?
The canonical SMILES for N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide is Cc1cc(Br)cc(C)c1OC(C)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide?
The InChIKey is ZOJKWHLCUAZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-16-12-21(26)13-17(2)23(16)31-18(3)24(29)28-22-11-7-10-20(14-22)25(30)27-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide?
N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide has a molecular weight of 481.39 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide is sourced from PubChem (CID 43887141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).