2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C19H22F3N2O3+ — CID 8584090

IUPAC2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H21F3N2O3/c1-24(9-8-12-4-7-15(26-2)16(10-12)27-3)11-17(25)23-14-6-5-13(20)18(21)19(14)22/h4-7,10H,8-9,11H2,1-3H3,(H,23,25)/p+1
InChIKeyJHIVIYYCLLBDNJ-UHFFFAOYSA-O
MW383.39 g/mol
LogP1.82
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8584090) has the molecular formula C19H22F3N2O3+ and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID8584090
Molecular FormulaC19H22F3N2O3+
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H21F3N2O3/c1-24(9-8-12-4-7-15(26-2)16(10-12)27-3)11-17(25)23-14-6-5-13(20)18(21)19(14)22/h4-7,10H,8-9,11H2,1-3H3,(H,23,25)/p+1
InChIKeyJHIVIYYCLLBDNJ-UHFFFAOYSA-O
XLogP1.82
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium
CID 8583994
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,4-trifluoroanilino)propanamide
CID 109027802
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583964
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8583864
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111200479
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8584090) is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is COc1ccc(CC[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is JHIVIYYCLLBDNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F3N2O3/c1-24(9-8-12-4-7-15(26-2)16(10-12)27-3)11-17(25)23-14-6-5-13(20)18(21)19(14)22/h4-7,10H,8-9,11H2,1-3H3,(H,23,25)/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 383.39 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8584090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).