[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C20H25FN3O4+ — CID 8710865

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H24FN3O4/c1-5-23(11-15-7-9-18(28-4)16(21)10-15)12-19(25)22-20-14(3)13(2)6-8-17(20)24(26)27/h6-10H,5,11-12H2,1-4H3,(H,22,25)/p+1
InChIKeyAGBSRFGOFJJBJF-UHFFFAOYSA-O
MW390.44 g/mol
LogP2.40
Rot. Bonds8

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 8710865) has the molecular formula C20H25FN3O4+ and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID8710865
Molecular FormulaC20H25FN3O4+
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H24FN3O4/c1-5-23(11-15-7-9-18(28-4)16(21)10-15)12-19(25)22-20-14(3)13(2)6-8-17(20)24(26)27/h6-10H,5,11-12H2,1-4H3,(H,22,25)/p+1
InChIKeyAGBSRFGOFJJBJF-UHFFFAOYSA-O
XLogP2.40
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 8709472
[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349145
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
ethyl-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349411
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770655
[2-(2,3-dichloroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349163
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349399
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 8710865) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CC[NH+](CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is AGBSRFGOFJJBJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O4/c1-5-23(11-15-7-9-18(28-4)16(21)10-15)12-19(25)22-20-14(3)13(2)6-8-17(20)24(26)27/h6-10H,5,11-12H2,1-4H3,(H,22,25)/p+1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 390.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8710865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).