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

C28H25BrN2O3 — CID 126383789

IUPAC2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C28H25BrN2O3/c1-20-7-5-6-10-26(20)31-28(32)19-33-27-16-11-21(17-25(27)29)18-30-22-12-14-24(15-13-22)34-23-8-3-2-4-9-23/h2-17,30H,18-19H2,1H3,(H,31,32)
InChIKeyVLTXOKNLIKZSKZ-UHFFFAOYSA-N
MW517.42 g/mol
LogP7.18
Rot. Bonds9

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

2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126383789) has the molecular formula C28H25BrN2O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126383789
Molecular FormulaC28H25BrN2O3
Molecular Weight517.42 g/mol
Exact Mass516.10
IUPAC Name2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C28H25BrN2O3/c1-20-7-5-6-10-26(20)31-28(32)19-33-27-16-11-21(17-25(27)29)18-30-22-12-14-24(15-13-22)34-23-8-3-2-4-9-23/h2-17,30H,18-19H2,1H3,(H,31,32)
InChIKeyVLTXOKNLIKZSKZ-UHFFFAOYSA-N
XLogP7.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126380803
2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126381021
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
2-[2-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126382451
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-methoxy-4-[(4-phenoxyanilino)methyl]phenoxy]-N-phenylacetamide
CID 126273736
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
2-[2-bromo-4-[(3-chloroanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 5023749
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3575641
2-(2-bromo-4-ethylphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130889

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126383789) is 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is VLTXOKNLIKZSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O3/c1-20-7-5-6-10-26(20)31-28(32)19-33-27-16-11-21(17-25(27)29)18-30-22-12-14-24(15-13-22)34-23-8-3-2-4-9-23/h2-17,30H,18-19H2,1H3,(H,31,32).
What are the key properties of 2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 517.42 g/mol, XLogP of 7.18, 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-methylphenyl)acetamide is sourced from PubChem (CID 126383789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).