2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C29H27BrN2O3 — CID 126380803

IUPAC2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(C)c1
InChIInChI=1S/C29H27BrN2O3/c1-20-8-14-27(21(2)16-20)32-29(33)19-34-28-15-9-22(17-26(28)30)18-31-23-10-12-25(13-11-23)35-24-6-4-3-5-7-24/h3-17,31H,18-19H2,1-2H3,(H,32,33)
InChIKeyWAQACIPKIODOCD-UHFFFAOYSA-N
MW531.45 g/mol
LogP7.49
Rot. Bonds9

About 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126380803) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126380803
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC Name2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(C)c1
InChIInChI=1S/C29H27BrN2O3/c1-20-8-14-27(21(2)16-20)32-29(33)19-34-28-15-9-22(17-26(28)30)18-31-23-10-12-25(13-11-23)35-24-6-4-3-5-7-24/h3-17,31H,18-19H2,1-2H3,(H,32,33)
InChIKeyWAQACIPKIODOCD-UHFFFAOYSA-N
XLogP7.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126383789
2-[4-(anilinomethyl)-2-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126382591
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126253222
2-[2-bromo-4-[(5-chloro-2-methylanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126380816
2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126381021
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(4-ethylanilino)methyl]phenoxy]acetamide
CID 4037519
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
2-[2-methoxy-4-[(4-phenoxyanilino)methyl]phenoxy]-N-phenylacetamide
CID 126273736
2-[2-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126382451
2-[2,6-dibromo-4-[(2,4-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126257423
2-[4-(anilinomethyl)-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 4593347

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126380803) is 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(C)c1.
What is the InChIKey of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is WAQACIPKIODOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-20-8-14-27(21(2)16-20)32-29(33)19-34-28-15-9-22(17-26(28)30)18-31-23-10-12-25(13-11-23)35-24-6-4-3-5-7-24/h3-17,31H,18-19H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 531.45 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126380803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).