2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid

C14H16BrN3O3 — CID 115296818

IUPAC2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC(C)C#N)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O3/c1-3-18(8-9(2)7-16)14(21)17-10-4-5-12(15)11(6-10)13(19)20/h4-6,9H,3,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRNHGTZSLDSCWMQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.16
Rot. Bonds5

About 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid

2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid (PubChem CID 115296818) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
PubChem CID115296818
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC(C)C#N)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O3/c1-3-18(8-9(2)7-16)14(21)17-10-4-5-12(15)11(6-10)13(19)20/h4-6,9H,3,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRNHGTZSLDSCWMQ-UHFFFAOYSA-N
XLogP3.16
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 115296787
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157995
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid (CID 115296818) is 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid is CCN(CC(C)C#N)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid?
The InChIKey is RNHGTZSLDSCWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-3-18(8-9(2)7-16)14(21)17-10-4-5-12(15)11(6-10)13(19)20/h4-6,9H,3,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid has a molecular weight of 354.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).