2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C24H23BrCl2N2O3 — CID 126259843

IUPAC2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H23BrCl2N2O3/c1-3-31-22-11-16(13-28-18-8-5-17(26)6-9-18)10-20(25)24(22)32-14-23(30)29-19-7-4-15(2)21(27)12-19/h4-12,28H,3,13-14H2,1-2H3,(H,29,30)
InChIKeyBOZLRFUVXZMGRS-UHFFFAOYSA-N
MW538.27 g/mol
LogP7.09
Rot. Bonds9

About 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126259843) has the molecular formula C24H23BrCl2N2O3 and a molecular weight of 538.27 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID126259843
Molecular FormulaC24H23BrCl2N2O3
Molecular Weight538.27 g/mol
Exact Mass536.03
IUPAC Name2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H23BrCl2N2O3/c1-3-31-22-11-16(13-28-18-8-5-17(26)6-9-18)10-20(25)24(22)32-14-23(30)29-19-7-4-15(2)21(27)12-19/h4-12,28H,3,13-14H2,1-2H3,(H,29,30)
InChIKeyBOZLRFUVXZMGRS-UHFFFAOYSA-N
XLogP7.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
CID 126277621
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126268346
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 126256639
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126254566
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126259843) is 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is BOZLRFUVXZMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O3/c1-3-31-22-11-16(13-28-18-8-5-17(26)6-9-18)10-20(25)24(22)32-14-23(30)29-19-7-4-15(2)21(27)12-19/h4-12,28H,3,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 538.27 g/mol, XLogP of 7.09, 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-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126259843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).