3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

C12H13Br2N3O4 — CID 63112309

IUPAC3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13Br2N3O4/c1-2-15-9(18)5-16-12(21)17-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyXWZRAFIQPUTWPX-UHFFFAOYSA-N
MW423.06 g/mol
LogP2.17
Rot. Bonds5

About 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 63112309) has the molecular formula C12H13Br2N3O4 and a molecular weight of 423.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID63112309
Molecular FormulaC12H13Br2N3O4
Molecular Weight423.06 g/mol
Exact Mass420.93
IUPAC Name3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13Br2N3O4/c1-2-15-9(18)5-16-12(21)17-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyXWZRAFIQPUTWPX-UHFFFAOYSA-N
XLogP2.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (CID 63112309) is 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is CCNC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is XWZRAFIQPUTWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O4/c1-2-15-9(18)5-16-12(21)17-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 423.06 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 63112309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).