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

C14H19BrN2O3 — CID 115296697

IUPAC2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC(C)C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-4-17(8-9(2)3)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQUJSKSSKUSAEPH-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.66
Rot. Bonds5

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

2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid (PubChem CID 115296697) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
PubChem CID115296697
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC(C)C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-4-17(8-9(2)3)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQUJSKSSKUSAEPH-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 115296787
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
3-(3-amino-4-bromophenyl)-1,1-diethylurea
CID 79767901
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid (CID 115296697) is 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid is CCN(CC(C)C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The InChIKey is QUJSKSSKUSAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-17(8-9(2)3)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).