2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide

C22H20BrClN2O3 — CID 126381021

IUPAC2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1
InChIInChI=1S/C22H20BrClN2O3/c1-28-17-9-7-16(8-10-17)25-13-15-6-11-21(18(23)12-15)29-14-22(27)26-20-5-3-2-4-19(20)24/h2-12,25H,13-14H2,1H3,(H,26,27)
InChIKeyYAQWPZLWEQPZRK-UHFFFAOYSA-N
MW475.77 g/mol
LogP5.74
Rot. Bonds8

About 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide

2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126381021) has the molecular formula C22H20BrClN2O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
PubChem CID126381021
Molecular FormulaC22H20BrClN2O3
Molecular Weight475.77 g/mol
Exact Mass474.03
IUPAC Name2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1
InChIInChI=1S/C22H20BrClN2O3/c1-28-17-9-7-16(8-10-17)25-13-15-6-11-21(18(23)12-15)29-14-22(27)26-20-5-3-2-4-19(20)24/h2-12,25H,13-14H2,1H3,(H,26,27)
InChIKeyYAQWPZLWEQPZRK-UHFFFAOYSA-N
XLogP5.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(3-chloroanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 5023749
2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126383789
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 3905264
2-[2-bromo-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126380803
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
2-[4-[(2-chloroanilino)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126381244
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
2-[2-chloro-4-[(3-chloro-2-methylanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 4684440
N-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 3544904
N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126177284

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126381021) is 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide is COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1.
What is the InChIKey of 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?
The InChIKey is YAQWPZLWEQPZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O3/c1-28-17-9-7-16(8-10-17)25-13-15-6-11-21(18(23)12-15)29-14-22(27)26-20-5-3-2-4-19(20)24/h2-12,25H,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?
2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 475.77 g/mol, XLogP of 5.74, 8 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-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126381021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).