[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate

C18H19BrN2O4 — CID 7970608

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-21(2)15-8-6-14(7-9-15)20-17(22)11-25-18(23)12-24-16-5-3-4-13(19)10-16/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyAXJODZAKTVTDKL-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.08
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 7970608) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID7970608
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-21(2)15-8-6-14(7-9-15)20-17(22)11-25-18(23)12-24-16-5-3-4-13(19)10-16/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyAXJODZAKTVTDKL-UHFFFAOYSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7695103
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 2388045
[2-(4-bromoanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8526262
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970486
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
2-(3-bromophenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 1120128
2-(4-bromo-3,5-dimethylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 1329079
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenoxyacetamide
CID 112988677
3-[[2-(3-bromophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 27875323
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
N-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 110673431

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 7970608) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate is CN(C)c1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is AXJODZAKTVTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-21(2)15-8-6-14(7-9-15)20-17(22)11-25-18(23)12-24-16-5-3-4-13(19)10-16/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 407.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 7970608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).