2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C25H26BrClN2O3 — CID 126268346

IUPAC2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H26BrClN2O3/c1-15-5-6-17(3)22(9-15)28-13-18-10-20(26)25(23(11-18)31-4)32-14-24(30)29-19-8-7-16(2)21(27)12-19/h5-12,28H,13-14H2,1-4H3,(H,29,30)
InChIKeyDAKHCOUCTXWQTM-UHFFFAOYSA-N
MW517.85 g/mol
LogP6.67
Rot. Bonds8

About 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126268346) has the molecular formula C25H26BrClN2O3 and a molecular weight of 517.85 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID126268346
Molecular FormulaC25H26BrClN2O3
Molecular Weight517.85 g/mol
Exact Mass516.08
IUPAC Name2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H26BrClN2O3/c1-15-5-6-17(3)22(9-15)28-13-18-10-20(26)25(23(11-18)31-4)32-14-24(30)29-19-8-7-16(2)21(27)12-19/h5-12,28H,13-14H2,1-4H3,(H,29,30)
InChIKeyDAKHCOUCTXWQTM-UHFFFAOYSA-N
XLogP6.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[2-chloro-4-[(5-chloro-2-methylanilino)methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126258088
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
2-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
2-[4-[(3-chloro-2-methylanilino)methyl]-2-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273033
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126253222
2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528291
2-[2,6-dibromo-4-[(2,4-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126257423
2-[4-[(5-chloro-2-methylanilino)methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126380861
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126254566
2-[2-bromo-4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262894

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126268346) is 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is DAKHCOUCTXWQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN2O3/c1-15-5-6-17(3)22(9-15)28-13-18-10-20(26)25(23(11-18)31-4)32-14-24(30)29-19-8-7-16(2)21(27)12-19/h5-12,28H,13-14H2,1-4H3,(H,29,30).
What are the key properties of 2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 517.85 g/mol, XLogP of 6.67, 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-[(2,5-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126268346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).