6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid

C15H21FN2O3 — CID 65289979

IUPAC6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCC(CCNCC(=O)Nc1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyCSSHGVJOFFTDIA-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.24
Rot. Bonds9

About 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid

6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid (PubChem CID 65289979) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
PubChem CID65289979
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCC(CCNCC(=O)Nc1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyCSSHGVJOFFTDIA-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic 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

6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
N-(4-fluorophenyl)-2-(propylamino)acetamide
CID 28586343
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
N-(4-fluorophenyl)-2-[2-[methyl(propan-2-yl)amino]ethylamino]acetamide
CID 62642513
N-(4-fluorophenyl)-2-(2-hydroxypropylamino)acetamide
CID 43389711
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
N-(4-fluorophenyl)-2-(pentylamino)acetamide
CID 28569105
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
2-[2-(4-fluorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109000448
N-(4-fluorophenyl)-2-(octylamino)acetamide
CID 78914389

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The IUPAC name of 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid (CID 65289979) is 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid is CC(CCNCC(=O)Nc1ccc(F)cc1)CCC(=O)O.
What is the InChIKey of 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The InChIKey is CSSHGVJOFFTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 65289979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).