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

C12H14FN3O4 — CID 61198056

IUPAC4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FN3O4/c1-14-10(17)6-16(2)12(20)15-9-5-7(11(18)19)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJGGBDMSOCSPOAV-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.73
Rot. Bonds4

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

4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (PubChem CID 61198056) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
PubChem CID61198056
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FN3O4/c1-14-10(17)6-16(2)12(20)15-9-5-7(11(18)19)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJGGBDMSOCSPOAV-UHFFFAOYSA-N
XLogP0.73
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
2-[(5-acetamido-2-fluorophenyl)carbamoyl-methylamino]-N-tert-butylacetamide
CID 86988353
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (CID 61198056) is 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is CNC(=O)CN(C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The InChIKey is JGGBDMSOCSPOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-14-10(17)6-16(2)12(20)15-9-5-7(11(18)19)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid has a molecular weight of 283.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61198056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).