4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid

C12H16FN3O3 — CID 107795716

IUPAC4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
SMILESCN(C)CCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FN3O3/c1-16(2)6-5-14-12(19)15-8-3-4-9(11(17)18)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyOXOIABAKXLWGSA-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.21
Rot. Bonds5

About 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid

4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid (PubChem CID 107795716) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
PubChem CID107795716
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
SMILESCN(C)CCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FN3O3/c1-16(2)6-5-14-12(19)15-8-3-4-9(11(17)18)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyOXOIABAKXLWGSA-UHFFFAOYSA-N
XLogP1.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
CID 68845235
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 62635322
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid (CID 107795716) is 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid is CN(C)CCNC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid?
The InChIKey is OXOIABAKXLWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-16(2)6-5-14-12(19)15-8-3-4-9(11(17)18)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid?
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid has a molecular weight of 269.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 107795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).