[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

C18H20FN4O4+ — CID 9253471

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O4/c1-12-9-15(23(26)27)7-8-16(12)21-18(25)11-22(2)10-17(24)20-14-5-3-13(19)4-6-14/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyPEPKUMOCVFPCAE-UHFFFAOYSA-O
MW375.38 g/mol
LogP1.13
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9253471) has the molecular formula C18H20FN4O4+ and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID9253471
Molecular FormulaC18H20FN4O4+
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O4/c1-12-9-15(23(26)27)7-8-16(12)21-18(25)11-22(2)10-17(24)20-14-5-3-13(19)4-6-14/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyPEPKUMOCVFPCAE-UHFFFAOYSA-O
XLogP1.13
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
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

(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
2-(4-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711560
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253050
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline
CID 91524624

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (CID 9253471) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is PEPKUMOCVFPCAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN4O4/c1-12-9-15(23(26)27)7-8-16(12)21-18(25)11-22(2)10-17(24)20-14-5-3-13(19)4-6-14/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 375.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9253471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).