2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C21H26BrFN2O3 — CID 66534489

IUPAC2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26BrFN2O3/c1-21(2,3)25-20(26)13-28-19-10-17(22)15(9-18(19)27-4)12-24-11-14-5-7-16(23)8-6-14/h5-10,24H,11-13H2,1-4H3,(H,25,26)
InChIKeyJDJZIYUFZVLDPX-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.18
Rot. Bonds8

About 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66534489) has the molecular formula C21H26BrFN2O3 and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66534489
Molecular FormulaC21H26BrFN2O3
Molecular Weight453.35 g/mol
Exact Mass452.11
IUPAC Name2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26BrFN2O3/c1-21(2,3)25-20(26)13-28-19-10-17(22)15(9-18(19)27-4)12-24-11-14-5-7-16(23)8-6-14/h5-10,24H,11-13H2,1-4H3,(H,25,26)
InChIKeyJDJZIYUFZVLDPX-UHFFFAOYSA-N
XLogP4.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535238
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
N-tert-butyl-2-[2-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053242
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66532878

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 66534489) is 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is JDJZIYUFZVLDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O3/c1-21(2,3)25-20(26)13-28-19-10-17(22)15(9-18(19)27-4)12-24-11-14-5-7-16(23)8-6-14/h5-10,24H,11-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 453.35 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66534489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).