3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid

C15H21FN2O3 — CID 107452233

IUPAC3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
SMILESCCCN(CC(=O)N(C)C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-7-18(10-14(19)17(2)3)9-12-8-11(15(20)21)5-6-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3,(H,20,21)
InChIKeyUTIIAXAXBFLYCC-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.82
Rot. Bonds7

About 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid

3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid (PubChem CID 107452233) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
PubChem CID107452233
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
SMILESCCCN(CC(=O)N(C)C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-7-18(10-14(19)17(2)3)9-12-8-11(15(20)21)5-6-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3,(H,20,21)
InChIKeyUTIIAXAXBFLYCC-UHFFFAOYSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[[2-fluoro-5-(hydrazinecarbonyl)phenyl]methyl]amino]-N,N-dimethylacetamide
CID 107458547
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-propylamino]-N,N-dimethylacetamide
CID 107878275
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
4-fluoro-3-propylbenzoic acid
CID 11745258
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
CID 107452224
4-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274669
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
CID 43375097
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
2-[[2-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-N,N-dimethylacetamide
CID 62030928
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid (CID 107452233) is 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid is CCCN(CC(=O)N(C)C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is UTIIAXAXBFLYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-7-18(10-14(19)17(2)3)9-12-8-11(15(20)21)5-6-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid?
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).