2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid

C13H18BrN3O3 — CID 115296982

IUPAC2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
SMILESCNCCCN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrN3O3/c1-15-6-3-7-17(2)13(20)16-9-4-5-11(14)10(8-9)12(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPSPMANNUYYDVFV-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.22
Rot. Bonds6

About 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid

2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid (PubChem CID 115296982) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
PubChem CID115296982
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
SMILESCNCCCN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrN3O3/c1-15-6-3-7-17(2)13(20)16-9-4-5-11(14)10(8-9)12(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPSPMANNUYYDVFV-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

2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 115296787
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid (CID 115296982) is 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid is CNCCCN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid?
The InChIKey is PSPMANNUYYDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-15-6-3-7-17(2)13(20)16-9-4-5-11(14)10(8-9)12(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid?
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]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 2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).