3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid

C13H17Br2N3O3 — CID 63112153

IUPAC3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCC(CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O)N(C)C
InChIInChI=1S/C13H17Br2N3O3/c1-7(18(2)3)6-16-13(21)17-11-9(12(19)20)4-8(14)5-10(11)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyZVUCVBSWZRBDRM-UHFFFAOYSA-N
MW423.11 g/mol
LogP2.98
Rot. Bonds5

About 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid

3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid (PubChem CID 63112153) has the molecular formula C13H17Br2N3O3 and a molecular weight of 423.11 g/mol. Its IUPAC name is 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
PubChem CID63112153
Molecular FormulaC13H17Br2N3O3
Molecular Weight423.11 g/mol
Exact Mass420.96
IUPAC Name3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCC(CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O)N(C)C
InChIInChI=1S/C13H17Br2N3O3/c1-7(18(2)3)6-16-13(21)17-11-9(12(19)20)4-8(14)5-10(11)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyZVUCVBSWZRBDRM-UHFFFAOYSA-N
XLogP2.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.11
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid (CID 63112153) is 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid is CC(CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O)N(C)C.
What is the InChIKey of 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid?
The InChIKey is ZVUCVBSWZRBDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O3/c1-7(18(2)3)6-16-13(21)17-11-9(12(19)20)4-8(14)5-10(11)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid?
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid has a molecular weight of 423.11 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63112153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).