2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid

C15H21BrN2O3 — CID 115296797

IUPAC2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
SMILESCCCCCC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-3-4-5-6-10(2)17-15(21)18-11-7-8-13(16)12(9-11)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDQSBUCUNVLBCNH-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.24
Rot. Bonds7

About 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid

2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid (PubChem CID 115296797) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
PubChem CID115296797
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
SMILESCCCCCC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-3-4-5-6-10(2)17-15(21)18-11-7-8-13(16)12(9-11)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDQSBUCUNVLBCNH-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid (CID 115296797) is 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid is CCCCCC(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is DQSBUCUNVLBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-4-5-6-10(2)17-15(21)18-11-7-8-13(16)12(9-11)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid?
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115296797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).