2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid

C13H18FN3O3 — CID 82939627

IUPAC2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-8(7-17(2)3)15-13(20)16-10-6-4-5-9(14)11(10)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyVECWMZWZCIEDME-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.60
Rot. Bonds5

About 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid (PubChem CID 82939627) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
PubChem CID82939627
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-8(7-17(2)3)15-13(20)16-10-6-4-5-9(14)11(10)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyVECWMZWZCIEDME-UHFFFAOYSA-N
XLogP1.60
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-fluoro-6-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61197379
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]phenyl]propanoic acid
CID 107274126
2-fluoro-6-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202324
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid (CID 82939627) is 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid is CC(CN(C)C)NC(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid?
The InChIKey is VECWMZWZCIEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8(7-17(2)3)15-13(20)16-10-6-4-5-9(14)11(10)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid?
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 82939627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).