2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C26H39BrN2O3 — CID 66534546

IUPAC2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H39BrN2O3/c1-23(2,3)29-22(30)13-32-21-8-19(27)18(7-20(21)31-6)12-28-26-11-17-9-24(4,15-26)14-25(5,10-17)16-26/h7-8,17,28H,9-16H2,1-6H3,(H,29,30)
InChIKeyAKIDEKLGVLJMBL-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.59
Rot. Bonds7

About 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66534546) has the molecular formula C26H39BrN2O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66534546
Molecular FormulaC26H39BrN2O3
Molecular Weight507.51 g/mol
Exact Mass506.21
IUPAC Name2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H39BrN2O3/c1-23(2,3)29-22(30)13-32-21-8-19(27)18(7-20(21)31-6)12-28-26-11-17-9-24(4,15-26)14-25(5,10-17)16-26/h7-8,17,28H,9-16H2,1-6H3,(H,29,30)
InChIKeyAKIDEKLGVLJMBL-UHFFFAOYSA-N
XLogP5.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 154879223
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 66534546) is 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is AKIDEKLGVLJMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN2O3/c1-23(2,3)29-22(30)13-32-21-8-19(27)18(7-20(21)31-6)12-28-26-11-17-9-24(4,15-26)14-25(5,10-17)16-26/h7-8,17,28H,9-16H2,1-6H3,(H,29,30).
What are the key properties of 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 507.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).