[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C21H26F3N2O3+ — CID 8912391

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)NCCc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C21H25F3N2O3/c1-3-26(13-16-6-9-19(28-2)18(22)12-16)14-20(27)25-11-10-15-4-7-17(8-5-15)29-21(23)24/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,25,27)/p+1
InChIKeyWGZREJWSBSIBMY-UHFFFAOYSA-O
MW411.44 g/mol
LogP2.20
Rot. Bonds11

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 8912391) has the molecular formula C21H26F3N2O3+ and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID8912391
Molecular FormulaC21H26F3N2O3+
Molecular Weight411.44 g/mol
Exact Mass411.19
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)NCCc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C21H25F3N2O3/c1-3-26(13-16-6-9-19(28-2)18(22)12-16)14-20(27)25-11-10-15-4-7-17(8-5-15)29-21(23)24/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,25,27)/p+1
InChIKeyWGZREJWSBSIBMY-UHFFFAOYSA-O
XLogP2.20
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
ethyl-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349411
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 18116815
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349301
[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349145
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349399
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
N-[4-(difluoromethoxy)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9046569
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxynaphthalene-2-carboxamide
CID 18225243

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 8912391) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CC[NH+](CC(=O)NCCc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(F)c1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is WGZREJWSBSIBMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F3N2O3/c1-3-26(13-16-6-9-19(28-2)18(22)12-16)14-20(27)25-11-10-15-4-7-17(8-5-15)29-21(23)24/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,25,27)/p+1.
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 411.44 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8912391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).