3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid

C13H17BrN2O4 — CID 63113662

IUPAC3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
SMILESCOCCCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-20-8-3-2-7-15-13(19)16-11-9(12(17)18)5-4-6-10(11)14/h4-6H,2-3,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyTZRBLEQNQQTHGP-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.70
Rot. Bonds7

About 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid

3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid (PubChem CID 63113662) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
PubChem CID63113662
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
SMILESCOCCCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-20-8-3-2-7-15-13(19)16-11-9(12(17)18)5-4-6-10(11)14/h4-6H,2-3,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyTZRBLEQNQQTHGP-UHFFFAOYSA-N
XLogP2.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(4-methoxybutylcarbamoylamino)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

3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943535
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid (CID 63113662) is 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid is COCCCCNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid?
The InChIKey is TZRBLEQNQQTHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-20-8-3-2-7-15-13(19)16-11-9(12(17)18)5-4-6-10(11)14/h4-6H,2-3,7-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid?
3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63113662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).