2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid

C12H14FN3O4 — CID 61199325

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
SMILESCN(C)C(=O)CNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FN3O4/c1-16(2)10(17)6-14-12(20)15-9-5-7(13)3-4-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyPLOMMTYIUMJHEG-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.73
Rot. Bonds4

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

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid (PubChem CID 61199325) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
PubChem CID61199325
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
SMILESCN(C)C(=O)CNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FN3O4/c1-16(2)10(17)6-14-12(20)15-9-5-7(13)3-4-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyPLOMMTYIUMJHEG-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

2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
2-[(4-fluorophenyl)carbamoylamino]-N,N-dimethylacetamide
CID 27868583
4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61202622
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
N-[2-(dimethylamino)-2-oxoethyl]-2,4-difluorobenzamide
CID 9480520
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402692
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid (CID 61199325) is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid is CN(C)C(=O)CNC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The InChIKey is PLOMMTYIUMJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-16(2)10(17)6-14-12(20)15-9-5-7(13)3-4-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic 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 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61199325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).