2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide

C24H30Br2N2O4 — CID 4961209

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
SMILESCc1cc(Br)cc(C)c1OC(C)C(=O)NCCNC(=O)C(C)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C24H30Br2N2O4/c1-13-9-19(25)10-14(2)21(13)31-17(5)23(29)27-7-8-28-24(30)18(6)32-22-15(3)11-20(26)12-16(22)4/h9-12,17-18H,7-8H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyPTSZMYLPTKIMCS-UHFFFAOYSA-N
MW570.32 g/mol
LogP4.91
Rot. Bonds9

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide (PubChem CID 4961209) has the molecular formula C24H30Br2N2O4 and a molecular weight of 570.32 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
PubChem CID4961209
Molecular FormulaC24H30Br2N2O4
Molecular Weight570.32 g/mol
Exact Mass568.06
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
SMILESCc1cc(Br)cc(C)c1OC(C)C(=O)NCCNC(=O)C(C)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C24H30Br2N2O4/c1-13-9-19(25)10-14(2)21(13)31-17(5)23(29)27-7-8-28-24(30)18(6)32-22-15(3)11-20(26)12-16(22)4/h9-12,17-18H,7-8H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyPTSZMYLPTKIMCS-UHFFFAOYSA-N
XLogP4.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.32
LogP ≤ 54.91
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

(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
2-(4-bromo-2,6-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 4960970
2-(2-amino-4-bromo-6-methylphenoxy)-N-methylpropanamide
CID 79842993
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethylbenzamide
CID 17234385
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 115961104
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115961088
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-propylpropanamide
CID 43276703
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N,N-dipropylbenzamide
CID 17196225
2-(4-bromo-2,6-dimethylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54787321
2-(4-bromo-2,6-dimethylphenoxy)-N'-[2-(4-methoxyphenyl)acetyl]propanehydrazide
CID 4961122
2-(4-bromo-2,6-dimethylphenoxy)-N'-[2-(2-methylphenoxy)acetyl]propanehydrazide
CID 4961130

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide (CID 4961209) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide is Cc1cc(Br)cc(C)c1OC(C)C(=O)NCCNC(=O)C(C)Oc1c(C)cc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide?
The InChIKey is PTSZMYLPTKIMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O4/c1-13-9-19(25)10-14(2)21(13)31-17(5)23(29)27-7-8-28-24(30)18(6)32-22-15(3)11-20(26)12-16(22)4/h9-12,17-18H,7-8H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide has a molecular weight of 570.32 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide is sourced from PubChem (CID 4961209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).