6-(2-bromo-4-carbamoylanilino)hexanoic acid

C13H17BrN2O3 — CID 82796914

IUPAC6-(2-bromo-4-carbamoylanilino)hexanoic acid
SMILESNC(=O)c1ccc(NCCCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-10-8-9(13(15)19)5-6-11(10)16-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H2,15,19)(H,17,18)
InChIKeyYJMMDVANCGGJFV-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.60
Rot. Bonds8

About 6-(2-bromo-4-carbamoylanilino)hexanoic acid

6-(2-bromo-4-carbamoylanilino)hexanoic acid (PubChem CID 82796914) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 6-(2-bromo-4-carbamoylanilino)hexanoic acid.

Molecular Properties

Compound Name6-(2-bromo-4-carbamoylanilino)hexanoic acid
PubChem CID82796914
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name6-(2-bromo-4-carbamoylanilino)hexanoic acid
SMILESNC(=O)c1ccc(NCCCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-10-8-9(13(15)19)5-6-11(10)16-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H2,15,19)(H,17,18)
InChIKeyYJMMDVANCGGJFV-UHFFFAOYSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.60
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

7-(4-bromo-2-carbamoylanilino)heptanoic acid
CID 114889974
4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
CID 82797047
5-(2-bromoanilino)pentanoic acid
CID 28972032
3-bromo-4-(3-piperazin-1-ylpropylamino)benzamide
CID 82810071
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454
4-(heptylamino)-3-methylbenzamide
CID 43706885
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
6-(2,6-dibromoanilino)hexanoic acid
CID 107599094

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-carbamoylanilino)hexanoic acid?
The IUPAC name of 6-(2-bromo-4-carbamoylanilino)hexanoic acid (CID 82796914) is 6-(2-bromo-4-carbamoylanilino)hexanoic acid.
What is the SMILES notation for 6-(2-bromo-4-carbamoylanilino)hexanoic acid?
The canonical SMILES for 6-(2-bromo-4-carbamoylanilino)hexanoic acid is NC(=O)c1ccc(NCCCCCC(=O)O)c(Br)c1.
What is the InChIKey of 6-(2-bromo-4-carbamoylanilino)hexanoic acid?
The InChIKey is YJMMDVANCGGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-8-9(13(15)19)5-6-11(10)16-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H2,15,19)(H,17,18).
What are the key properties of 6-(2-bromo-4-carbamoylanilino)hexanoic acid?
6-(2-bromo-4-carbamoylanilino)hexanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-carbamoylanilino)hexanoic acid is sourced from PubChem (CID 82796914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).