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

C13H17BrN2O4 — CID 115296787

IUPAC2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CCOC)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-16(6-7-20-2)13(19)15-9-4-5-11(14)10(8-9)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPRPFUJYHUMOBRU-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.65
Rot. Bonds6

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

2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid (PubChem CID 115296787) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
PubChem CID115296787
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CCOC)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-16(6-7-20-2)13(19)15-9-4-5-11(14)10(8-9)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPRPFUJYHUMOBRU-UHFFFAOYSA-N
XLogP2.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(2-methoxyethyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209438
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
3-(4-aminophenyl)-1-ethyl-1-(2-methoxyethyl)urea
CID 54948448
2-fluoro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 103339889
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
4-chloro-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61447781
2-chloro-4-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63691124
3-(3-amino-4-bromophenyl)-1,1-diethylurea
CID 79767901
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
CID 115296982

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid (CID 115296787) is 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid is CCN(CCOC)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The InChIKey is PRPFUJYHUMOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-16(6-7-20-2)13(19)15-9-4-5-11(14)10(8-9)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).