methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate

C12H14Br2N2O4 — CID 79473751

IUPACmethyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)COCCN
InChIInChI=1S/C12H14Br2N2O4/c1-19-12(18)8-4-7(13)5-9(14)11(8)16-10(17)6-20-3-2-15/h4-5H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyPSDLYKSIRLIBAL-UHFFFAOYSA-N
MW410.06 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate

methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate (PubChem CID 79473751) has the molecular formula C12H14Br2N2O4 and a molecular weight of 410.06 g/mol. Its IUPAC name is methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
PubChem CID79473751
Molecular FormulaC12H14Br2N2O4
Molecular Weight410.06 g/mol
Exact Mass407.93
IUPAC Namemethyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)COCCN
InChIInChI=1S/C12H14Br2N2O4/c1-19-12(18)8-4-7(13)5-9(14)11(8)16-10(17)6-20-3-2-15/h4-5H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyPSDLYKSIRLIBAL-UHFFFAOYSA-N
XLogP1.91
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
2-(2-aminoethoxy)-N-(2,4-dibromophenyl)acetamide
CID 79473463
N-(4-bromo-2,6-dimethylphenyl)-2-(2-methoxyethoxy)acetamide
CID 113224139
2-(2-aminoethoxy)-N-(2,5-dibromophenyl)acetamide
CID 79474102
N-(2-amino-4,6-dibromophenyl)-2-methoxyacetamide
CID 61277769
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
2-(2-aminoethoxy)-N-(2,6-difluoro-3-methylphenyl)acetamide
CID 82817938
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
2-(2-aminoethoxy)-N-(3,5-dimethoxyphenyl)acetamide
CID 79464071
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate?
The IUPAC name of methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate (CID 79473751) is methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate.
What is the SMILES notation for methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate?
The canonical SMILES for methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)COCCN.
What is the InChIKey of methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate?
The InChIKey is PSDLYKSIRLIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O4/c1-19-12(18)8-4-7(13)5-9(14)11(8)16-10(17)6-20-3-2-15/h4-5H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate?
methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate has a molecular weight of 410.06 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate is sourced from PubChem (CID 79473751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).