2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H27BrN2O4 — CID 51987236

IUPAC2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27BrN2O4/c1-17-8-10-20(11-9-17)28-24(30)16-32-25-21(26)12-18(13-23(25)31-2)14-27-15-22(29)19-6-4-3-5-7-19/h3-13,22,27,29H,14-16H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyHMAJBVMNJBMXHJ-QFIPXVFZSA-N
MW499.41 g/mol
LogP4.61
Rot. Bonds10

About 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 51987236) has the molecular formula C25H27BrN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID51987236
Molecular FormulaC25H27BrN2O4
Molecular Weight499.41 g/mol
Exact Mass498.12
IUPAC Name2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27BrN2O4/c1-17-8-10-20(11-9-17)28-24(30)16-32-25-21(26)12-18(13-23(25)31-2)14-27-15-22(29)19-6-4-3-5-7-19/h3-13,22,27,29H,14-16H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyHMAJBVMNJBMXHJ-QFIPXVFZSA-N
XLogP4.61
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528291
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]-N-phenylacetamide
CID 169386318
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 19578086
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
2-[4-chloro-2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51996467

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 51987236) is 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is HMAJBVMNJBMXHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27BrN2O4/c1-17-8-10-20(11-9-17)28-24(30)16-32-25-21(26)12-18(13-23(25)31-2)14-27-15-22(29)19-6-4-3-5-7-19/h3-13,22,27,29H,14-16H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 499.41 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51987236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).