4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid

C14H19FN2O3 — CID 107452224

IUPAC4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
SMILESCCCNC(=O)CN(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-3-6-16-13(18)9-17(2)8-11-7-10(14(19)20)4-5-12(11)15/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyURECPCLJDSUNPI-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.48
Rot. Bonds7

About 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid

4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid (PubChem CID 107452224) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
PubChem CID107452224
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
SMILESCCCNC(=O)CN(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-3-6-16-13(18)9-17(2)8-11-7-10(14(19)20)4-5-12(11)15/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyURECPCLJDSUNPI-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(aminomethyl)-2-fluorophenyl]methyl-methylamino]-N-propylacetamide
CID 107113242
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
4-fluoro-3-propylbenzoic acid
CID 11745258
N-ethyl-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 78791355
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
2-[(6-chloropyridazin-3-yl)methyl-methylamino]-N-propylacetamide
CID 104513610
2-[[2-(5-amino-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 61450515
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 61451391
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302840

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid (CID 107452224) is 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid is CCCNC(=O)CN(C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid?
The InChIKey is URECPCLJDSUNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-6-16-13(18)9-17(2)8-11-7-10(14(19)20)4-5-12(11)15/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid?
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107452224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).