2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H27BrN2O5 — CID 66539326

IUPAC2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H27BrN2O5/c1-3-31-24-13-18(15-28-20-8-9-22-23(14-20)33-11-10-32-22)12-21(27)26(24)34-16-25(30)29-19-6-4-17(2)5-7-19/h4-9,12-14,28H,3,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyDLBODZLYQQOPRB-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.56
Rot. Bonds9

About 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539326) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539326
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Name2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H27BrN2O5/c1-3-31-24-13-18(15-28-20-8-9-22-23(14-20)33-11-10-32-22)12-21(27)26(24)34-16-25(30)29-19-6-4-17(2)5-7-19/h4-9,12-14,28H,3,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyDLBODZLYQQOPRB-UHFFFAOYSA-N
XLogP5.56
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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-[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-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
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-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66539326) is 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is DLBODZLYQQOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-3-31-24-13-18(15-28-20-8-9-22-23(14-20)33-11-10-32-22)12-21(27)26(24)34-16-25(30)29-19-6-4-17(2)5-7-19/h4-9,12-14,28H,3,10-11,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 527.42 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).