4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid

C13H17FN2O4 — CID 62994916

IUPAC4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCCN(C)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-16(6-3-7-20-2)13(19)15-11-8-9(14)4-5-10(11)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIOKCHZOSLHNQCU-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.02
Rot. Bonds6

About 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid

4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 62994916) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID62994916
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCCN(C)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-16(6-3-7-20-2)13(19)15-11-8-9(14)4-5-10(11)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIOKCHZOSLHNQCU-UHFFFAOYSA-N
XLogP2.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62997586
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
4-fluoro-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 43358600
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63656160
2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63692374
2-[[3-methoxypropyl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114506
3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483199
3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea
CID 56827083
2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61194866
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid (CID 62994916) is 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid is COCCCN(C)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is IOKCHZOSLHNQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-16(6-3-7-20-2)13(19)15-11-8-9(14)4-5-10(11)12(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62994916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).