4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid

C13H18BrN3O3 — CID 61189726

IUPAC4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H18BrN3O3/c1-17(2)7-3-6-15-13(20)16-11-8-9(14)4-5-10(11)12(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyQNQSITBCQZGDPJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.22
Rot. Bonds6

About 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid

4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid (PubChem CID 61189726) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
PubChem CID61189726
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H18BrN3O3/c1-17(2)7-3-6-15-13(20)16-11-8-9(14)4-5-10(11)12(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyQNQSITBCQZGDPJ-UHFFFAOYSA-N
XLogP2.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
CID 70114830
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
CID 106239393
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid (CID 61189726) is 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid is CN(C)CCCNC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The InChIKey is QNQSITBCQZGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-17(2)7-3-6-15-13(20)16-11-8-9(14)4-5-10(11)12(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61189726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).