(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium

C20H26FN2O+ — CID 8516271

IUPAC(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
SMILESCc1cc(C)c(NC(=O)[C@H](C)[NH+](C)Cc2cccc(F)c2)c(C)c1
InChIInChI=1S/C20H25FN2O/c1-13-9-14(2)19(15(3)10-13)22-20(24)16(4)23(5)12-17-7-6-8-18(21)11-17/h6-11,16H,12H2,1-5H3,(H,22,24)/p+1/t16-/m0/s1
InChIKeyWBDRUZLMCIJMCV-INIZCTEOSA-O
MW329.44 g/mol
LogP2.79
Rot. Bonds5

About (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium

(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium (PubChem CID 8516271) has the molecular formula C20H26FN2O+ and a molecular weight of 329.44 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
PubChem CID8516271
Molecular FormulaC20H26FN2O+
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
SMILESCc1cc(C)c(NC(=O)[C@H](C)[NH+](C)Cc2cccc(F)c2)c(C)c1
InChIInChI=1S/C20H25FN2O/c1-13-9-14(2)19(15(3)10-13)22-20(24)16(4)23(5)12-17-7-6-8-18(21)11-17/h6-11,16H,12H2,1-5H3,(H,22,24)/p+1/t16-/m0/s1
InChIKeyWBDRUZLMCIJMCV-INIZCTEOSA-O
XLogP2.79
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium with MolForge

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Related Compounds

(4-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9265127
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9045864
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516079
benzyl-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274668
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9049949
(2S)-2-methyl-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 793462
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 8908953
2-(3-fluoro-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 132656825
cyclopropyl-[(4-methoxyphenyl)methyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 8770583
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium (CID 8516271) is (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium is Cc1cc(C)c(NC(=O)[C@H](C)[NH+](C)Cc2cccc(F)c2)c(C)c1.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The InChIKey is WBDRUZLMCIJMCV-INIZCTEOSA-O. The full InChI is InChI=1S/C20H25FN2O/c1-13-9-14(2)19(15(3)10-13)22-20(24)16(4)23(5)12-17-7-6-8-18(21)11-17/h6-11,16H,12H2,1-5H3,(H,22,24)/p+1/t16-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium has a molecular weight of 329.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium is sourced from PubChem (CID 8516271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).