2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid

C15H21BrN2O3 — CID 115326521

IUPAC2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
SMILESCC(C)CCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-10(2)5-3-4-8-17-15(21)18-11-6-7-13(16)12(9-11)14(19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXAFVHFNKEUVYFO-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.10
Rot. Bonds7

About 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid

2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid (PubChem CID 115326521) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
PubChem CID115326521
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
SMILESCC(C)CCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-10(2)5-3-4-8-17-15(21)18-11-6-7-13(16)12(9-11)14(19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXAFVHFNKEUVYFO-UHFFFAOYSA-N
XLogP4.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid (CID 115326521) is 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid is CC(C)CCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid?
The InChIKey is XAFVHFNKEUVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)5-3-4-8-17-15(21)18-11-6-7-13(16)12(9-11)14(19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid?
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).