2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C20H23BrCl2N2O4 — CID 66544559

IUPAC2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H23BrCl2N2O4/c1-20(2,3)25-18(26)10-29-17-8-13(21)11(5-16(17)28-4)9-24-12-6-14(22)19(27)15(23)7-12/h5-8,24,27H,9-10H2,1-4H3,(H,25,26)
InChIKeyCSKNZGUSOUIJKT-UHFFFAOYSA-N
MW506.22 g/mol
LogP5.38
Rot. Bonds7

About 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66544559) has the molecular formula C20H23BrCl2N2O4 and a molecular weight of 506.22 g/mol. Its IUPAC name is 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66544559
Molecular FormulaC20H23BrCl2N2O4
Molecular Weight506.22 g/mol
Exact Mass504.02
IUPAC Name2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H23BrCl2N2O4/c1-20(2,3)25-18(26)10-29-17-8-13(21)11(5-16(17)28-4)9-24-12-6-14(22)19(27)15(23)7-12/h5-8,24,27H,9-10H2,1-4H3,(H,25,26)
InChIKeyCSKNZGUSOUIJKT-UHFFFAOYSA-N
XLogP5.38
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545022
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 66544559) is 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is CSKNZGUSOUIJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrCl2N2O4/c1-20(2,3)25-18(26)10-29-17-8-13(21)11(5-16(17)28-4)9-24-12-6-14(22)19(27)15(23)7-12/h5-8,24,27H,9-10H2,1-4H3,(H,25,26).
What are the key properties of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 506.22 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66544559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).