2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide

C22H29BrN2O4 — CID 1017322

IUPAC2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H29BrN2O4/c1-6-28-19-12-15(13-24-16-7-9-17(27-5)10-8-16)11-18(23)21(19)29-14-20(26)25-22(2,3)4/h7-12,24H,6,13-14H2,1-5H3,(H,25,26)
InChIKeyQAJXQSRJVKJEJA-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.76
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide

2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 1017322) has the molecular formula C22H29BrN2O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID1017322
Molecular FormulaC22H29BrN2O4
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H29BrN2O4/c1-6-28-19-12-15(13-24-16-7-9-17(27-5)10-8-16)11-18(23)21(19)29-14-20(26)25-22(2,3)4/h7-12,24H,6,13-14H2,1-5H3,(H,25,26)
InChIKeyQAJXQSRJVKJEJA-UHFFFAOYSA-N
XLogP4.76
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 6874414
2-{5-bromo-4-[(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2-methylphenyl)acetamide
CID 9564787
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
4-({3-Bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzyl}amino)phenol
CID 1807363
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979678

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide (CID 1017322) is 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide is CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is QAJXQSRJVKJEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4/c1-6-28-19-12-15(13-24-16-7-9-17(27-5)10-8-16)11-18(23)21(19)29-14-20(26)25-22(2,3)4/h7-12,24H,6,13-14H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide?
2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 465.39 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).