2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid

C13H16FN3O4 — CID 61199192

IUPAC2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-10-6-8(14)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyXOYZRORSPOQABR-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.08
Rot. Bonds4

About 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid

2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid (PubChem CID 61199192) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
PubChem CID61199192
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-10-6-8(14)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyXOYZRORSPOQABR-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

Analyze 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63656160
4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62994916
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61194866
2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63692374
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
CID 61198060
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid (CID 61199192) is 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid is CN(C)C(=O)CN(C)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid?
The InChIKey is XOYZRORSPOQABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-16(2)11(18)7-17(3)13(21)15-10-6-8(14)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid?
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-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 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61199192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).