2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H19BrCl2N2O2 — CID 66539550

IUPAC2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19BrCl2N2O2/c1-14-2-5-17(6-3-14)27-22(28)13-29-21-9-4-16(23)10-15(21)12-26-18-7-8-19(24)20(25)11-18/h2-11,26H,12-13H2,1H3,(H,27,28)
InChIKeyFTEHQQUAHTVXOG-UHFFFAOYSA-N
MW494.22 g/mol
LogP6.69
Rot. Bonds7

About 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539550) has the molecular formula C22H19BrCl2N2O2 and a molecular weight of 494.22 g/mol. Its IUPAC name is 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539550
Molecular FormulaC22H19BrCl2N2O2
Molecular Weight494.22 g/mol
Exact Mass492.00
IUPAC Name2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19BrCl2N2O2/c1-14-2-5-17(6-3-14)27-22(28)13-29-21-9-4-16(23)10-15(21)12-26-18-7-8-19(24)20(25)11-18/h2-11,26H,12-13H2,1H3,(H,27,28)
InChIKeyFTEHQQUAHTVXOG-UHFFFAOYSA-N
XLogP6.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66538843
2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126212904
2-[4-chloro-2-[(3,5-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539842
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
2-(4-bromo-2-ethylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 19201533
2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528771
N-(4-acetamidophenyl)-2-(2-chloro-5-methylphenoxy)acetamide
CID 7731856
2-[4-(anilinomethyl)-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 4593347

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66539550) is 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is FTEHQQUAHTVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O2/c1-14-2-5-17(6-3-14)27-22(28)13-29-21-9-4-16(23)10-15(21)12-26-18-7-8-19(24)20(25)11-18/h2-11,26H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 494.22 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).