2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H28BrN3O4 — CID 66539421

IUPAC2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(NC(C)=O)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4/c1-4-33-24-14-19(15-28-20-9-11-21(12-10-20)29-18(3)31)13-23(27)26(24)34-16-25(32)30-22-7-5-17(2)6-8-22/h5-14,28H,4,15-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyWGECYBBLEOUYCR-UHFFFAOYSA-N
MW526.43 g/mol
LogP5.74
Rot. Bonds10

About 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539421) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539421
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Name2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(NC(C)=O)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4/c1-4-33-24-14-19(15-28-20-9-11-21(12-10-20)29-18(3)31)13-23(27)26(24)34-16-25(32)30-22-7-5-17(2)6-8-22/h5-14,28H,4,15-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyWGECYBBLEOUYCR-UHFFFAOYSA-N
XLogP5.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66539421) is 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNc2ccc(NC(C)=O)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is WGECYBBLEOUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-4-33-24-14-19(15-28-20-9-11-21(12-10-20)29-18(3)31)13-23(27)26(24)34-16-25(32)30-22-7-5-17(2)6-8-22/h5-14,28H,4,15-16H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 526.43 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).