[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium

C22H29FN3O2+ — CID 8676462

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
SMILESCC[C@H](CNC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H28FN3O2/c1-4-17(18-9-6-5-7-10-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-8-11-19(23)13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/p+1/t16-,17-/m1/s1
InChIKeyRNBFAXSACWMEIF-IAGOWNOFSA-O
MW386.49 g/mol
LogP1.98
Rot. Bonds9

About [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium (PubChem CID 8676462) has the molecular formula C22H29FN3O2+ and a molecular weight of 386.49 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
PubChem CID8676462
Molecular FormulaC22H29FN3O2+
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
SMILESCC[C@H](CNC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H28FN3O2/c1-4-17(18-9-6-5-7-10-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-8-11-19(23)13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/p+1/t16-,17-/m1/s1
InChIKeyRNBFAXSACWMEIF-IAGOWNOFSA-O
XLogP1.98
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium 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

(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223811
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846329
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 2448759
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
N-(3-fluorophenyl)-2-(1-phenylethylamino)acetamide
CID 43179330
(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8594421
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
1-(2,4-difluorophenyl)-3-(2-phenylbutyl)urea
CID 46647394
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-phenylacetamide
CID 111537513

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium (CID 8676462) is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium is CC[C@H](CNC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(F)c1)c1ccccc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium?
The InChIKey is RNBFAXSACWMEIF-IAGOWNOFSA-O. The full InChI is InChI=1S/C22H28FN3O2/c1-4-17(18-9-6-5-7-10-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-8-11-19(23)13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/p+1/t16-,17-/m1/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium?
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium has a molecular weight of 386.49 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium is sourced from PubChem (CID 8676462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).