4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide

C30H29BrN2O3 — CID 43878391

IUPAC4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H29BrN2O3/c1-5-33(27-12-8-10-22-9-6-7-11-26(22)27)30(35)23-13-15-25(16-14-23)32-29(34)21(4)36-28-19(2)17-24(31)18-20(28)3/h6-18,21H,5H2,1-4H3,(H,32,34)
InChIKeyIYRRBKLHWRSEFX-UHFFFAOYSA-N
MW545.48 g/mol
LogP7.29
Rot. Bonds7

About 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide

4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide (PubChem CID 43878391) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound Name4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide
PubChem CID43878391
Molecular FormulaC30H29BrN2O3
Molecular Weight545.48 g/mol
Exact Mass544.14
IUPAC Name4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H29BrN2O3/c1-5-33(27-12-8-10-22-9-6-7-11-26(22)27)30(35)23-13-15-25(16-14-23)32-29(34)21(4)36-28-19(2)17-24(31)18-20(28)3/h6-18,21H,5H2,1-4H3,(H,32,34)
InChIKeyIYRRBKLHWRSEFX-UHFFFAOYSA-N
XLogP7.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N,N-dipropylbenzamide
CID 17196225
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethylbenzamide
CID 17234385
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
4-[(2,2-diphenylacetyl)amino]-N-ethyl-N-naphthalen-1-ylbenzamide
CID 4940823
3-butan-2-yloxy-N-[4-[ethyl(naphthalen-1-yl)carbamoyl]phenyl]benzamide
CID 43878417
4-benzamido-N-ethyl-N-naphthalen-1-ylbenzamide
CID 4940825
N-[4-[ethyl(naphthalen-1-yl)carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 4940863
N-[4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]phenyl]-2-methylbenzamide
CID 17251645
N-benzyl-3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]benzamide
CID 43887141
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4961087
4-[4-[ethyl(naphthalen-1-yl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 4940775
(2S)-2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 42427236

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The IUPAC name of 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide (CID 43878391) is 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The canonical SMILES for 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide is CCN(C(=O)c1ccc(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The InChIKey is IYRRBKLHWRSEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O3/c1-5-33(27-12-8-10-22-9-6-7-11-26(22)27)30(35)23-13-15-25(16-14-23)32-29(34)21(4)36-28-19(2)17-24(31)18-20(28)3/h6-18,21H,5H2,1-4H3,(H,32,34).
What are the key properties of 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide?
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide has a molecular weight of 545.48 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethyl-N-naphthalen-1-ylbenzamide is sourced from PubChem (CID 43878391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).