[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium

C22H24F3N4O3+ — CID 135743790

IUPAC[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1OC)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C22H23F3N4O3/c1-3-10-29(13-20(30)27-16-6-4-5-7-18(16)32-2)12-19-26-17-11-14(22(23,24)25)8-9-15(17)21(31)28-19/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,30)(H,26,28,31)/p+1
InChIKeyCEMDHSFPDQKTIQ-UHFFFAOYSA-O
MW449.45 g/mol
LogP2.38
Rot. Bonds8

About [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium

[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium (PubChem CID 135743790) has the molecular formula C22H24F3N4O3+ and a molecular weight of 449.45 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium
PubChem CID135743790
Molecular FormulaC22H24F3N4O3+
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1OC)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C22H23F3N4O3/c1-3-10-29(13-20(30)27-16-6-4-5-7-18(16)32-2)12-19-26-17-11-14(22(23,24)25)8-9-15(17)21(31)28-19/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,30)(H,26,28,31)/p+1
InChIKeyCEMDHSFPDQKTIQ-UHFFFAOYSA-O
XLogP2.38
TPSA88.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809401
ethyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808327
2-methoxyethyl-[2-(2-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809357
[2-(2-methoxyanilino)-2-oxoethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-propylazanium
CID 8678751
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 135808641
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183
ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808785
[2-(3-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809349
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729544
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 135808683
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium (CID 135743790) is [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1OC)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium?
The InChIKey is CEMDHSFPDQKTIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F3N4O3/c1-3-10-29(13-20(30)27-16-6-4-5-7-18(16)32-2)12-19-26-17-11-14(22(23,24)25)8-9-15(17)21(31)28-19/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,30)(H,26,28,31)/p+1.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium?
[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium has a molecular weight of 449.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium is sourced from PubChem (CID 135743790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).