5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid

C13H16FN3O4 — CID 61198437

IUPAC5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-8-4-5-10(14)9(6-8)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyKQQNWOSNLRQNSD-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.08
Rot. Bonds4

About 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid

5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 61198437) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
PubChem CID61198437
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-8-4-5-10(14)9(6-8)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyKQQNWOSNLRQNSD-UHFFFAOYSA-N
XLogP1.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
2-[(4-acetylphenyl)carbamoyl-methylamino]-N,N-dimethylacetamide
CID 60724134
2-[3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetic acid
CID 65345894
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid (CID 61198437) is 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid is CN(C)C(=O)CN(C)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is KQQNWOSNLRQNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-8-4-5-10(14)9(6-8)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid has a molecular weight of 297.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 61198437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).