5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid

C14H20BrN3O3 — CID 63699250

IUPAC5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(C)CCCN(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrN3O3/c1-17(2)7-4-8-18(3)14(21)16-12-6-5-10(15)9-11(12)13(19)20/h5-6,9H,4,7-8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyVGBCYBFMQQSBIQ-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.56
Rot. Bonds6

About 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid

5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid (PubChem CID 63699250) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
PubChem CID63699250
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(C)CCCN(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrN3O3/c1-17(2)7-4-8-18(3)14(21)16-12-6-5-10(15)9-11(12)13(19)20/h5-6,9H,4,7-8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyVGBCYBFMQQSBIQ-UHFFFAOYSA-N
XLogP2.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
5-bromo-2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 62074886
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
5-bromo-N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 63693697
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid (CID 63699250) is 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid is CN(C)CCCN(C)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid?
The InChIKey is VGBCYBFMQQSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-17(2)7-4-8-18(3)14(21)16-12-6-5-10(15)9-11(12)13(19)20/h5-6,9H,4,7-8H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid?
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid has a molecular weight of 358.24 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 63699250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).