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

C14H17BrN2O4 — CID 102865496

IUPAC3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)N(CCO)C1CCC1
InChIInChI=1S/C14H17BrN2O4/c15-11-6-2-5-10(13(19)20)12(11)16-14(21)17(7-8-18)9-3-1-4-9/h2,5-6,9,18H,1,3-4,7-8H2,(H,16,21)(H,19,20)
InChIKeyYEOQUVSMAQYKKG-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.53
Rot. Bonds5

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

3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid (PubChem CID 102865496) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
PubChem CID102865496
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)N(CCO)C1CCC1
InChIInChI=1S/C14H17BrN2O4/c15-11-6-2-5-10(13(19)20)12(11)16-14(21)17(7-8-18)9-3-1-4-9/h2,5-6,9,18H,1,3-4,7-8H2,(H,16,21)(H,19,20)
InChIKeyYEOQUVSMAQYKKG-UHFFFAOYSA-N
XLogP2.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 63113592
3-bromo-2-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 63113616
3-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 102865703
3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 63113612
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
5-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 102865413
2-[[cyclopentyl(2-hydroxyethyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114301
2-chloro-4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 102865423
1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
3-bromo-N-cyclohexyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 106547829
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid (CID 102865496) is 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid is O=C(O)c1cccc(Br)c1NC(=O)N(CCO)C1CCC1.
What is the InChIKey of 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid?
The InChIKey is YEOQUVSMAQYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-11-6-2-5-10(13(19)20)12(11)16-14(21)17(7-8-18)9-3-1-4-9/h2,5-6,9,18H,1,3-4,7-8H2,(H,16,21)(H,19,20).
What are the key properties of 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid?
3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 102865496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).