(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

C19H22F3N2O2+ — CID 8805562

IUPAC(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCOc1ccc(C)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H21F3N2O2/c1-11-5-8-16(26-4)13(9-11)10-24(3)12(2)19(25)23-15-7-6-14(20)17(21)18(15)22/h5-9,12H,10H2,1-4H3,(H,23,25)/p+1/t12-/m0/s1
InChIKeyXGHKBSDNQYMCPF-LBPRGKRZSA-O
MW367.39 g/mol
LogP2.46
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 8805562) has the molecular formula C19H22F3N2O2+ and a molecular weight of 367.39 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID8805562
Molecular FormulaC19H22F3N2O2+
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCOc1ccc(C)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H21F3N2O2/c1-11-5-8-16(26-4)13(9-11)10-24(3)12(2)19(25)23-15-7-6-14(20)17(21)18(15)22/h5-9,12H,10H2,1-4H3,(H,23,25)/p+1/t12-/m0/s1
InChIKeyXGHKBSDNQYMCPF-LBPRGKRZSA-O
XLogP2.46
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2438618
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
N'-(2-methoxy-5-methylphenyl)-N-(2,3,4-trifluorophenyl)oxamide
CID 108515639
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9265037
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2509122
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-methylazanium
CID 9136792

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 8805562) is (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is COc1ccc(C)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is XGHKBSDNQYMCPF-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H21F3N2O2/c1-11-5-8-16(26-4)13(9-11)10-24(3)12(2)19(25)23-15-7-6-14(20)17(21)18(15)22/h5-9,12H,10H2,1-4H3,(H,23,25)/p+1/t12-/m0/s1.
What are the key properties of (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 367.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 8805562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).