2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C23H22BrFN2O2 — CID 3575641

IUPAC2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1C
InChIInChI=1S/C23H22BrFN2O2/c1-15-3-7-20(11-16(15)2)26-13-17-4-10-22(21(24)12-17)29-14-23(28)27-19-8-5-18(25)6-9-19/h3-12,26H,13-14H2,1-2H3,(H,27,28)
InChIKeyMOPZNCUWTNNATJ-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.83
Rot. Bonds7

About 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 3575641) has the molecular formula C23H22BrFN2O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID3575641
Molecular FormulaC23H22BrFN2O2
Molecular Weight457.34 g/mol
Exact Mass456.08
IUPAC Name2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1C
InChIInChI=1S/C23H22BrFN2O2/c1-15-3-7-20(11-16(15)2)26-13-17-4-10-22(21(24)12-17)29-14-23(28)27-19-8-5-18(25)6-9-19/h3-12,26H,13-14H2,1-2H3,(H,27,28)
InChIKeyMOPZNCUWTNNATJ-UHFFFAOYSA-N
XLogP5.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
2-(2-bromo-4-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 104704640
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
2-[4-(anilinomethyl)-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 3917191
2-[2-chloro-4-[(4-ethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3999969
2-[2-chloro-4-[(4-chloroanilino)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4553213
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126253222
2-(5-bromo-2-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 107284225
N-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126119216

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 3575641) is 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1C.
What is the InChIKey of 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is MOPZNCUWTNNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O2/c1-15-3-7-20(11-16(15)2)26-13-17-4-10-22(21(24)12-17)29-14-23(28)27-19-8-5-18(25)6-9-19/h3-12,26H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 457.34 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3575641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).