4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

C13H17FN2O4 — CID 61425387

IUPAC4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-2-5-16(6-7-17)13(20)15-11-8-9(14)3-4-10(11)12(18)19/h3-4,8,17H,2,5-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyCOROTMQJQXQRSY-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.76
Rot. Bonds6

About 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (PubChem CID 61425387) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
PubChem CID61425387
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-2-5-16(6-7-17)13(20)15-11-8-9(14)3-4-10(11)12(18)19/h3-4,8,17H,2,5-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyCOROTMQJQXQRSY-UHFFFAOYSA-N
XLogP1.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63692374
3-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2-methylbenzoic acid
CID 62948763
3-(2-chloro-5-fluorophenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110930823
2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61194866
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
2-(dipropylcarbamoylamino)-5-methylbenzoic acid
CID 61183221
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
2-[2-[[2-hydroxyethyl(propyl)carbamoyl]amino]phenyl]acetic acid
CID 62535180
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (CID 61425387) is 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is CCCN(CCO)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The InChIKey is COROTMQJQXQRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-2-5-16(6-7-17)13(20)15-11-8-9(14)3-4-10(11)12(18)19/h3-4,8,17H,2,5-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61425387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).