3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide

C15H14BrN3O2 — CID 23646622

IUPAC3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)cc(Br)c2O)cc1
InChIInChI=1S/C15H14BrN3O2/c1-8-6-11(13(20)12(16)7-8)15(21)19-10-4-2-9(3-5-10)14(17)18/h2-7,20H,1H3,(H3,17,18)(H,19,21)
InChIKeyLTXLJGIDFWWEQI-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide

3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide (PubChem CID 23646622) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide
PubChem CID23646622
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)cc(Br)c2O)cc1
InChIInChI=1S/C15H14BrN3O2/c1-8-6-11(13(20)12(16)7-8)15(21)19-10-4-2-9(3-5-10)14(17)18/h2-7,20H,1H3,(H3,17,18)(H,19,21)
InChIKeyLTXLJGIDFWWEQI-UHFFFAOYSA-N
XLogP3.00
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide (CID 23646622) is 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C)cc(Br)c2O)cc1.
What is the InChIKey of 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide?
The InChIKey is LTXLJGIDFWWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-8-6-11(13(20)12(16)7-8)15(21)19-10-4-2-9(3-5-10)14(17)18/h2-7,20H,1H3,(H3,17,18)(H,19,21).
What are the key properties of 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide?
3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide has a molecular weight of 348.20 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-carbamimidoylphenyl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 23646622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).