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

C19H21F3N3O3+ — CID 8761097

IUPAC(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H20F3N3O3/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26)/p+1
InChIKeyKYNWIUMDVRHTLR-UHFFFAOYSA-O
MW396.39 g/mol
LogP0.88
Rot. Bonds8

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

(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (PubChem CID 8761097) has the molecular formula C19H21F3N3O3+ and a molecular weight of 396.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
PubChem CID8761097
Molecular FormulaC19H21F3N3O3+
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H20F3N3O3/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26)/p+1
InChIKeyKYNWIUMDVRHTLR-UHFFFAOYSA-O
XLogP0.88
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8770486
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761118
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 39447577
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8905793
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761613
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
[2-(benzylamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761467
[2-(2-fluoroanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054039

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The IUPAC name of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (CID 8761097) is (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The canonical SMILES for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is COc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The InChIKey is KYNWIUMDVRHTLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3O3/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26)/p+1.
What are the key properties of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium has a molecular weight of 396.39 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8761097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).