3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

C13H17BrN2O4 — CID 63113612

IUPAC3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-6-16(7-8-17)13(20)15-11-9(12(18)19)4-3-5-10(11)14/h3-5,17H,2,6-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyGGOJMXMYKUCJKP-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.38
Rot. Bonds6

About 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (PubChem CID 63113612) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
PubChem CID63113612
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-6-16(7-8-17)13(20)15-11-9(12(18)19)4-3-5-10(11)14/h3-5,17H,2,6-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyGGOJMXMYKUCJKP-UHFFFAOYSA-N
XLogP2.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
3-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2-methylbenzoic acid
CID 62948763
3-bromo-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 63113592
3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 102865496
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387
3-(2,6-difluorophenyl)-1,1-dipropylurea
CID 108991003
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (CID 63113612) is 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is CCCN(CCO)C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The InChIKey is GGOJMXMYKUCJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-6-16(7-8-17)13(20)15-11-9(12(18)19)4-3-5-10(11)14/h3-5,17H,2,6-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63113612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).